18389 lines
846 KiB
Plaintext
18389 lines
846 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:25:25 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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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
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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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-pVTZ
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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 2.100
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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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-pVTZ"
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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 1.05000000 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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| 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
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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 1.0500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
||
|
||
|
||
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: 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.646379 0.000000 1.000000 0.000000
|
||
IC 8.646379 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58449.79 MHz ( 1.949675 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.333333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
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 pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.32 seconds
|
||
Total CPU time used in HERMIT: 0.34 seconds
|
||
Total wall time used in HERMIT: 0.10 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
|
||
-15.700898 -1.359121 -0.479771
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.693417 -0.815719 -0.228674
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.371393
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.371393
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:25:25 2019
|
||
Host name : nazare070.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** 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
|
||
|
||
-Implicit frozen core calculation
|
||
-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 )
|
||
@ 1 -108.649643407 2.86D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008884
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.967418554 5.57D-01 -3.18D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.997611
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.979963579 1.09D-01 -1.25D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003531
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.980887878 2.32D-02 -9.24D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002853
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.980939679 3.41D-03 -5.18D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003037
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.980940910 2.94D-04 -1.23D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003022
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.980940915 2.36D-05 -5.94D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003025
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.980940916 3.19D-06 -5.01D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003025
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.980940916 4.83D-07 -1.08D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.980940915540 4.83D-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 -15.68767540 -1.46080606 -0.63184505 0.40084450 0.54216936
|
||
1.04824916 1.59719308 2.02882986 2.98993710 3.82320770
|
||
4.51768258 4.76842237 5.67126341 7.10980043 8.71338182
|
||
11.59045262
|
||
|
||
2 B3u -0.60715479 0.52906748 1.33008278 2.59373883 3.96396048
|
||
3.97149993 5.38392054 5.48400753
|
||
|
||
3 B2u -0.60715479 0.52906748 1.33008278 2.59373883 3.96396048
|
||
3.97149993 5.38392054 5.48400753
|
||
|
||
4 B1g 1.04824916 3.82320770 4.76842237
|
||
|
||
5 B1u -15.68440285 -0.78267084 0.41282392 0.72674530 1.04225365
|
||
1.50681863 1.86024779 2.25249830 4.53440790 4.90286040
|
||
4.92926129 5.27894179 6.28466603 10.68157868 12.10605390
|
||
20.82937910
|
||
|
||
6 B2g 0.15370713 0.70443558 1.92990585 3.11777563 4.43561831
|
||
4.84168229 6.12319584 6.80579712
|
||
|
||
7 B3g 0.15370713 0.70443558 1.92990585 3.11777563 4.43561831
|
||
4.84168229 6.12319584 6.80579712
|
||
|
||
8 Au 1.50681863 4.90286040 5.27894179
|
||
|
||
E(LUMO) : 0.15370713 au (symmetry 7)
|
||
- E(HOMO) : -0.60715479 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.76086192 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.134 0.027
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.980940915540
|
||
@ Nuclear repulsion: 23.333333333333
|
||
@ Electronic energy: -132.314274248873
|
||
|
||
@ Final gradient norm: 0.000000482884
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:25:25 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 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 0.7042 -0.0254 0.0111 0.0344 0.0464 -0.0000 -0.2475
|
||
2 N :s -0.0088 0.6001 0.2673 -0.1767 0.1310 -0.0000 -1.3401
|
||
3 N :s 0.0039 -0.0018 -0.0146 -0.5534 0.0424 0.0000 0.8148
|
||
4 N :s 0.0001 -0.1257 0.1928 2.1813 0.1053 0.0000 -1.3490
|
||
5 N :pz -0.0054 -0.3457 0.7021 -0.1480 -0.0580 -0.0000 0.2726
|
||
6 N :pz 0.0039 0.0637 -0.0596 -0.0681 -0.8673 0.0000 -0.8411
|
||
7 N :pz 0.0018 0.0950 -0.0867 -0.0838 1.3356 -0.0000 0.7949
|
||
8 N :dxx 0.0006 -0.0035 0.0026 -0.0588 -0.0083 0.0038 0.1037
|
||
9 N :dyy 0.0006 -0.0035 0.0026 -0.0588 -0.0083 -0.0038 0.1037
|
||
10 N :dzz 0.0010 0.0134 -0.0131 -0.0712 0.0336 0.0000 0.1184
|
||
11 N :dxx 0.0015 -0.0063 -0.0048 -0.4111 0.0458 -0.3049 0.8553
|
||
12 N :dyy 0.0015 -0.0063 -0.0048 -0.4111 0.0458 0.3049 0.8553
|
||
13 N :dzz 0.0011 0.0086 -0.0179 -0.4452 -0.0220 -0.0000 0.1995
|
||
14 N :fxxz -0.0002 -0.0002 -0.0005 -0.0040 0.0570 0.0026 0.0367
|
||
15 N :fyyz -0.0002 -0.0002 -0.0005 -0.0040 0.0570 -0.0026 0.0367
|
||
16 N :fzzz -0.0001 -0.0042 0.0028 0.0062 0.0651 -0.0000 0.0606
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5382 -0.2130 -0.0000 -0.2734 -0.0000 0.3428
|
||
2 N :s 2.4533 -0.8893 -0.0000 -1.0681 -0.0000 1.0993
|
||
3 N :s -0.3935 -0.1319 0.0000 0.5864 0.0000 -0.5297
|
||
4 N :s -0.0359 0.6295 0.0000 -0.2138 -0.0000 -0.0372
|
||
5 N :pz 1.0278 2.4314 0.0000 0.5127 0.0000 0.1269
|
||
6 N :pz -1.8234 -3.7953 0.0000 -1.1335 -0.0000 -4.0377
|
||
7 N :pz 0.4564 -0.4986 -0.0000 0.3512 -0.0000 0.5449
|
||
8 N :dxx -0.0711 0.0152 0.0804 -0.1271 -0.4036 -0.0782
|
||
9 N :dyy -0.0711 0.0152 -0.0804 -0.1271 0.4036 -0.0782
|
||
10 N :dzz -0.0419 0.0130 0.0000 0.5703 0.0000 0.0138
|
||
11 N :dxx -0.2334 -0.1431 -0.0898 0.4364 0.1709 -0.1527
|
||
12 N :dyy -0.2334 -0.1431 0.0898 0.4364 -0.1709 -0.1527
|
||
13 N :dzz -0.9050 0.3524 -0.0000 -0.1646 0.0000 -0.1653
|
||
14 N :fxxz 0.1050 0.1829 -0.3018 0.1098 -0.0696 0.5747
|
||
15 N :fyyz 0.1050 0.1829 0.3018 0.1098 0.0696 0.5747
|
||
16 N :fzzz 0.1307 0.3466 -0.0000 0.1115 -0.0000 0.6746
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6305 -0.0793 0.0752 -3.0913 -0.0000 -0.4657 0.0840
|
||
2 N :px -0.0193 -1.0385 0.4774 4.7430 0.0000 0.1716 -1.8645
|
||
3 N :px -0.0293 0.8201 -0.1593 0.4191 -0.0000 0.1839 0.2076
|
||
4 N :dxz -0.0192 0.0138 0.0046 0.0294 0.0000 -0.5094 0.6558
|
||
5 N :dxz -0.0385 0.0580 0.6434 0.0560 -0.0000 0.3151 -0.3781
|
||
6 N :fxxx 0.0001 0.0737 -0.0264 -0.3312 -0.1383 -0.0366 0.1990
|
||
7 N :fxyy 0.0001 0.0737 -0.0264 -0.3312 0.4148 -0.0366 0.1990
|
||
8 N :fxzz 0.0063 0.0707 -0.0160 -0.3718 -0.0000 0.2698 0.5481
|
||
|
||
Orbital 8
|
||
1 N :px -0.9062
|
||
2 N :px 4.3707
|
||
3 N :px -0.1401
|
||
4 N :dxz 0.2188
|
||
5 N :dxz -0.1168
|
||
6 N :fxxx -0.6868
|
||
7 N :fxyy -0.6868
|
||
8 N :fxzz -0.3953
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6305 -0.0793 0.0752 -3.0913 -0.0000 -0.4657 0.0840
|
||
2 N :py -0.0193 -1.0385 0.4774 4.7430 -0.0000 0.1716 -1.8645
|
||
3 N :py -0.0293 0.8201 -0.1593 0.4191 0.0000 0.1839 0.2076
|
||
4 N :dyz -0.0192 0.0138 0.0046 0.0294 -0.0000 -0.5094 0.6558
|
||
5 N :dyz -0.0385 0.0580 0.6434 0.0560 0.0000 0.3151 -0.3781
|
||
6 N :fxxy 0.0001 0.0737 -0.0264 -0.3312 0.4148 -0.0366 0.1990
|
||
7 N :fyyy 0.0001 0.0737 -0.0264 -0.3312 -0.1383 -0.0366 0.1990
|
||
8 N :fyzz 0.0063 0.0707 -0.0160 -0.3718 0.0000 0.2698 0.5481
|
||
|
||
Orbital 8
|
||
1 N :py -0.9062
|
||
2 N :py 4.3707
|
||
3 N :py -0.1401
|
||
4 N :dyz 0.2188
|
||
5 N :dyz -0.1168
|
||
6 N :fxxy -0.6868
|
||
7 N :fyyy -0.6868
|
||
8 N :fyzz -0.3953
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0075 -0.1609 0.8072
|
||
2 N :dxy 0.6099 0.1797 -0.3418
|
||
3 N :fxyz -0.0052 0.6035 0.1391
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7042 0.0023 -0.0404 -0.0058 0.0285 0.0000 0.0952
|
||
2 N :s -0.0106 0.6518 -0.4493 -0.0773 -0.3663 0.0000 0.7666
|
||
3 N :s 0.0035 0.0077 -0.1661 -0.9284 -0.3528 0.0000 -1.4470
|
||
4 N :s -0.0022 0.0259 -4.2586 13.4444 9.0207 0.0000 4.7009
|
||
5 N :pz -0.0045 0.3229 0.0119 -0.2730 0.7232 0.0000 0.8092
|
||
6 N :pz 0.0062 -0.0264 0.1263 -0.6769 -0.5064 -0.0000 0.7132
|
||
7 N :pz 0.0025 -0.0264 2.9786 -4.3856 -3.8961 -0.0000 -0.8099
|
||
8 N :dxx 0.0006 0.0022 -0.0240 -0.0909 -0.0443 0.0101 -0.1595
|
||
9 N :dyy 0.0006 0.0022 -0.0240 -0.0909 -0.0443 -0.0101 -0.1595
|
||
10 N :dzz 0.0012 -0.0011 -0.0111 -0.0664 0.0097 -0.0000 -0.1317
|
||
11 N :dxx 0.0014 0.0062 -0.0644 -0.7616 -0.4492 -0.4475 -1.0212
|
||
12 N :dyy 0.0014 0.0062 -0.0644 -0.7616 -0.4492 0.4475 -1.0212
|
||
13 N :dzz 0.0010 0.0000 -0.3059 -0.4739 0.2722 0.0000 -1.6013
|
||
14 N :fxxz -0.0002 0.0012 0.0112 0.0308 0.0087 0.0019 0.0301
|
||
15 N :fyyz -0.0002 0.0012 0.0112 0.0308 0.0087 -0.0019 0.0301
|
||
16 N :fzzz -0.0004 0.0012 0.0253 -0.0175 -0.0481 0.0000 0.0372
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.3918 -0.0298 0.0000 -0.0198 -0.0000
|
||
2 N :s 2.0224 0.2232 0.0000 -0.0290 0.0000
|
||
3 N :s -0.5606 1.4031 0.0000 -0.0851 0.0000
|
||
4 N :s 8.3757 0.7828 0.0000 1.8613 0.0000
|
||
5 N :pz -1.0642 1.3628 0.0000 -1.5253 0.0000
|
||
6 N :pz -0.1192 -2.9340 -0.0000 1.6863 -0.0000
|
||
7 N :pz -2.9258 -1.5154 -0.0000 -0.1443 -0.0000
|
||
8 N :dxx -0.0568 0.2265 0.4195 0.0706 0.0366
|
||
9 N :dyy -0.0568 0.2265 -0.4195 0.0706 -0.0366
|
||
10 N :dzz -0.0762 0.1279 -0.0000 0.0068 0.0000
|
||
11 N :dxx -0.9179 0.3428 -0.2781 -0.3004 0.1402
|
||
12 N :dyy -0.9179 0.3428 0.2781 -0.3004 -0.1402
|
||
13 N :dzz 0.2068 1.5969 0.0000 -0.0642 0.0000
|
||
14 N :fxxz -0.0596 -0.0862 0.0500 0.2377 -0.4634
|
||
15 N :fyyz -0.0596 -0.0862 -0.0500 0.2377 0.4634
|
||
16 N :fzzz -0.0639 -0.2883 0.0000 -0.3018 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6717 0.2993 -0.6386 -3.2435 -0.0000 -0.3580 -1.9564
|
||
2 N :px -0.1262 0.9589 0.0610 5.3962 0.0000 0.1315 7.3248
|
||
3 N :px 0.4988 -1.7083 -0.8473 0.4147 0.0000 0.7892 -0.0571
|
||
4 N :dxz 0.0125 -0.0105 -0.0303 0.0048 0.0000 0.5953 0.2941
|
||
5 N :dxz -0.0009 0.2027 1.6677 -0.6865 -0.0000 -1.3903 -0.8665
|
||
6 N :fxxx 0.0105 -0.0610 -0.0291 -0.3068 -0.1513 0.0650 -0.8599
|
||
7 N :fxyy 0.0105 -0.0610 -0.0291 -0.3068 0.4539 0.0650 -0.8599
|
||
8 N :fxzz 0.0107 -0.0900 -0.1159 -0.4028 -0.0000 0.5705 -0.7068
|
||
|
||
Orbital 8
|
||
1 N :px 0.9772
|
||
2 N :px -2.6417
|
||
3 N :px -0.4448
|
||
4 N :dxz 0.6533
|
||
5 N :dxz 1.2052
|
||
6 N :fxxx 0.2776
|
||
7 N :fxyy 0.2776
|
||
8 N :fxzz -0.6882
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6717 0.2993 -0.6386 -3.2435 0.0000 -0.3580 -1.9564
|
||
2 N :py -0.1262 0.9589 0.0610 5.3962 -0.0000 0.1315 7.3248
|
||
3 N :py 0.4988 -1.7083 -0.8473 0.4147 -0.0000 0.7892 -0.0571
|
||
4 N :dyz 0.0125 -0.0105 -0.0303 0.0048 0.0000 0.5953 0.2941
|
||
5 N :dyz -0.0009 0.2027 1.6677 -0.6865 0.0000 -1.3903 -0.8665
|
||
6 N :fxxy 0.0105 -0.0610 -0.0291 -0.3068 0.4539 0.0650 -0.8599
|
||
7 N :fyyy 0.0105 -0.0610 -0.0291 -0.3068 -0.1513 0.0650 -0.8599
|
||
8 N :fyzz 0.0107 -0.0900 -0.1159 -0.4028 0.0000 0.5705 -0.7068
|
||
|
||
Orbital 8
|
||
1 N :py 0.9772
|
||
2 N :py -2.6417
|
||
3 N :py -0.4448
|
||
4 N :dyz 0.6533
|
||
5 N :dyz 1.2052
|
||
6 N :fxxy 0.2776
|
||
7 N :fyyy 0.2776
|
||
8 N :fyzz -0.6882
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0203 -0.8390 -0.0733
|
||
2 N :dxy 0.8950 0.5563 -0.2803
|
||
3 N :fxyz -0.0038 -0.1001 0.9267
|
||
|
||
Total CPU time used in SIRIUS : 0.17 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:25:25 2019
|
||
Host name : nazare070.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6877
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6844
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3605620216602858
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3602777462365481
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3666646735822212
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3677214548202841
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3676498308691265
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3676500271282066
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3676522852023254
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3676522161488691
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3676521363236702
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3676521284058509
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.367652128406
|
||
Final 2-norm of the CC vector function: 3.48698174D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9809409155
|
||
|
||
Total MP2 energy: -109.3605620217
|
||
|
||
Total CC2 energy: -109.3676521284
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6689013442 18.2017314764
|
||
2 0.7879423176 21.4410011396
|
||
3 0.8100095158 22.0414801493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.698750784175644
|
||
@@ 1 2 -108.579709810802612
|
||
@@ 1 3 -108.557642612563413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5726 %
|
||
|
||
Double Excitation Contribution : 5.4274 %
|
||
|
||
||T1||/||T2|| : 4.1743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.963389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.102749 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.102749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194497
|
||
|
||
Printed all double excitations greater than 0.046593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3116 %
|
||
|
||
Double Excitation Contribution : 3.6884 %
|
||
|
||
||T1||/||T2|| : 5.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.743307 |
|
||
| 2 2 | 1 1 | 27 | | -0.368890 |
|
||
| 3 3 | 1 1 | 34 | | -0.368890 |
|
||
| 5 5 | 1 1 | 41 | | 0.365312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.039773 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063559 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196277
|
||
|
||
Printed all double excitations greater than 0.038411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3652 %
|
||
|
||
Double Excitation Contribution : 8.6348 %
|
||
|
||
||T1||/||T2|| : 3.2529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.475609 |
|
||
| 5 5 | 1 1 | 41 | | 0.812412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.131902 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.131902 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.081693 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.081693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.191170
|
||
|
||
Printed all double excitations greater than 0.058770
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6242862286 16.9876924230
|
||
2 0.7476932216 20.3457675233
|
||
3 0.7814865262 21.2653301203
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.743365899821043
|
||
@@ 1 2 -108.619958906834981
|
||
@@ 1 3 -108.586165602169885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5496 % / 1.0423 %
|
||
|
||
||T1||/||T2|| : 7.8625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.966774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.034689 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.034689 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.046844 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.046844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3354 % / 0.7258 %
|
||
|
||
||T1||/||T2|| : 9.6558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.711620 |
|
||
| 2 2 | 1 1 | 27 | | -0.222833 |
|
||
| 3 3 | 1 1 | 34 | | -0.222833 |
|
||
| 5 5 | 1 1 | 41 | | -0.593261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.021085 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.021085 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.023657 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.023657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4285 % / 0.6978 %
|
||
|
||
||T1||/||T2|| : 9.3695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.463938 |
|
||
| 2 2 | 1 1 | 27 | | 0.611616 |
|
||
| 3 3 | 1 1 | 34 | | 0.611616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.022007 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.022007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5179675759 14.0946147172
|
||
2 0.7145701969 19.4444441733
|
||
3 0.7566759998 20.5902013523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.849684552465874
|
||
@@ 2 2 -108.653081931487534
|
||
@@ 2 3 -108.610976128631805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4954 %
|
||
|
||
Double Excitation Contribution : 7.5046 %
|
||
|
||
||T1||/||T2|| : 3.5107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.947726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.154582 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.123388 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.058450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.192349
|
||
|
||
Printed all double excitations greater than 0.054789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9763 %
|
||
|
||
Double Excitation Contribution : 3.0237 %
|
||
|
||
||T1||/||T2|| : 5.6632
|
||
|
||
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 | 15 | | 0.980283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070315 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050269 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.038778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196953
|
||
|
||
Printed all double excitations greater than 0.034778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7532 %
|
||
|
||
Double Excitation Contribution : 5.2468 %
|
||
|
||
||T1||/||T2|| : 4.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.968198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.051275 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.052966 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.094285 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194683
|
||
|
||
Printed all double excitations greater than 0.045812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4220550453 11.4847019967
|
||
2 0.6874335291 18.7060178790
|
||
3 0.7499535829 20.4072750852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.945597083059866
|
||
@@ 2 2 -108.680218599311615
|
||
@@ 2 3 -108.617698545458182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4058 % / 1.1688 %
|
||
|
||
||T1||/||T2|| : 7.9062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.973219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040597 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.040483 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.055017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2983 % / 0.6232 %
|
||
|
||
||T1||/||T2|| : 10.3688
|
||
|
||
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 | 15 | | 0.948205 |
|
||
| 2 1 | 1 2 | 8 | | 0.271008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.020203 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023668 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.021125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5033 % / 1.2366 %
|
||
|
||
||T1||/||T2|| : 7.5149
|
||
|
||
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 | 15 | | 0.269162 |
|
||
| 2 1 | 1 2 | 8 | | -0.948735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.030949 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.033654 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.044154 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.045145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198252
|
||
|
||
|
||
Printed all double excitations greater than 0.026381
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5179675759 14.0946147172
|
||
2 0.7145701969 19.4444441733
|
||
3 0.7566759998 20.5902013523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.849684552465874
|
||
@@ 3 2 -108.653081931487534
|
||
@@ 3 3 -108.610976128631791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4954 %
|
||
|
||
Double Excitation Contribution : 7.5046 %
|
||
|
||
||T1||/||T2|| : 3.5107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.947726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.123388 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.154582 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.058450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.192349
|
||
|
||
Printed all double excitations greater than 0.054789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9763 %
|
||
|
||
Double Excitation Contribution : 3.0237 %
|
||
|
||
||T1||/||T2|| : 5.6632
|
||
|
||
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 | 18 | | 0.980283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070315 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050269 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.038778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196953
|
||
|
||
Printed all double excitations greater than 0.034778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7532 %
|
||
|
||
Double Excitation Contribution : 5.2468 %
|
||
|
||
||T1||/||T2|| : 4.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.968198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.051275 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.052966 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.094029 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194683
|
||
|
||
Printed all double excitations greater than 0.045812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4220550453 11.4847019967
|
||
2 0.6874335291 18.7060178790
|
||
3 0.7499535829 20.4072750852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.945597083059880
|
||
@@ 3 2 -108.680218599311615
|
||
@@ 3 3 -108.617698545458168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4058 % / 1.1688 %
|
||
|
||
||T1||/||T2|| : 7.9062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.973219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.055017 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040597 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.040483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2983 % / 0.6232 %
|
||
|
||
||T1||/||T2|| : 10.3688
|
||
|
||
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 | 18 | | 0.948205 |
|
||
| 3 1 | 1 2 | 8 | | 0.271008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.020203 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023668 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.021125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5033 % / 1.2366 %
|
||
|
||
||T1||/||T2|| : 7.5149
|
||
|
||
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 | 18 | | 0.269162 |
|
||
| 3 1 | 1 2 | 8 | | -0.948735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.030949 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.033654 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.045145 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.044154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198252
|
||
|
||
|
||
Printed all double excitations greater than 0.026381
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
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 0.8117140380 22.0878625575
|
||
2 0.8163860282 22.2149938763
|
||
3 1.2061863729 32.8220008228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.555938090373303
|
||
@@ 4 2 -108.551266100230052
|
||
@@ 4 3 -108.161465755467560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5511 %
|
||
|
||
Double Excitation Contribution : 3.4489 %
|
||
|
||
||T1||/||T2|| : 5.2910
|
||
|
||
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 | 14 | | 0.693749 |
|
||
| 3 2 | 1 1 | 7 | | 0.693765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037654 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.045264 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.045263 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.037653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196521
|
||
|
||
Printed all double excitations greater than 0.037142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8398 %
|
||
|
||
Double Excitation Contribution : 3.1602 %
|
||
|
||
||T1||/||T2|| : 5.5356
|
||
|
||
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 | 14 | | -0.694814 |
|
||
| 3 2 | 1 1 | 7 | | 0.694836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037845 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.040588 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.040587 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.037844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196814
|
||
|
||
Printed all double excitations greater than 0.035554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3375 %
|
||
|
||
Double Excitation Contribution : 5.6625 %
|
||
|
||
||T1||/||T2|| : 4.0817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.970902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.104976 |
|
||
| 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | -0.050227 |
|
||
| 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | -0.050227 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.089534 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.089534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.194255
|
||
|
||
Printed all double excitations greater than 0.047592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
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 0.7992144313 21.7477309573
|
||
2 0.8169981523 22.2316506214
|
||
3 1.1992136415 32.6322631483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.568437697068575
|
||
@@ 4 2 -108.550653976093884
|
||
@@ 4 3 -108.168438486919158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1860 % / 0.6953 %
|
||
|
||
||T1||/||T2|| : 10.6055
|
||
|
||
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 | 14 | | 0.702738 |
|
||
| 3 2 | 1 1 | 7 | | 0.702732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020237 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.020234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.018775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1925 % / 0.8143 %
|
||
|
||
||T1||/||T2|| : 9.9159
|
||
|
||
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 | 14 | | -0.702512 |
|
||
| 3 2 | 1 1 | 7 | | 0.702529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.022998 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4577 % / 1.0607 %
|
||
|
||
||T1||/||T2|| : 8.0536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.989567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.033639 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.033640 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.044390 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.044390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198476
|
||
|
||
|
||
Printed all double excitations greater than 0.024644
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3948335306 10.7439668999
|
||
2 0.5809895001 15.8095285101
|
||
3 0.6818221171 18.5533235920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.972818597813770
|
||
@@ 5 2 -108.786662628271898
|
||
@@ 5 3 -108.685830011280217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7891 %
|
||
|
||
Double Excitation Contribution : 2.2109 %
|
||
|
||
||T1||/||T2|| : 6.6506
|
||
|
||
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 | 29 | | -0.690161 |
|
||
| 7 3 | 1 1 | 37 | | 0.690161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.033083 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.033083 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033525 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.030314 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033525 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.030314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.197777
|
||
|
||
Printed all double excitations greater than 0.029738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2920 %
|
||
|
||
Double Excitation Contribution : 2.7080 %
|
||
|
||
||T1||/||T2|| : 5.9940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.247965 |
|
||
| 6 2 | 1 1 | 29 | | 0.652455 |
|
||
| 7 3 | 1 1 | 37 | | 0.652455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.033604 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.033604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.197273
|
||
|
||
Printed all double excitations greater than 0.032912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5637 %
|
||
|
||
Double Excitation Contribution : 5.4363 %
|
||
|
||
||T1||/||T2|| : 4.1707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.965542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.062241 |
|
||
| 1 1 5 1 | 6 3 1 2 | 50 16 | 905 | 0.049270 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097653 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194488
|
||
|
||
Printed all double excitations greater than 0.046632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2942430481 8.0067606318
|
||
2 0.3360196576 9.1435600039
|
||
3 0.6530940109 17.7715920555
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.073409080349450
|
||
@@ 5 2 -109.031632470849701
|
||
@@ 5 3 -108.714558117518862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.3314 %
|
||
|
||
||T1||/||T2|| : 14.2993
|
||
|
||
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 | 29 | | 0.686512 |
|
||
| 7 3 | 1 1 | 37 | | 0.686512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003595 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003595 |
|
||
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.002832 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.002809 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003322 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004355 |
|
||
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.002832 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004355 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.002809 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003322 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.004915 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003852 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009956 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005149 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003890 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.002812 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003211 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004759 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003396 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004557 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003632 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004531 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.002938 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012027 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003327 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003396 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.002938 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004557 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003632 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004531 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003105 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.002937 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003054 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003149 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009956 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010624 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005149 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003117 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003890 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008659 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003211 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004598 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003192 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012027 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004915 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003852 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003327 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004759 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.002812 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003753 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003925 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003753 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003925 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003635 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002990 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004133 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005459 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005459 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008911 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003226 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008911 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003226 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002978 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004271 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.002877 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003151 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003930 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003272 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005588 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003676 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008823 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005765 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003850 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006718 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008823 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007787 |
|
||
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002967 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003676 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003900 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002929 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003635 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002990 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004133 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008911 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005459 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003226 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008911 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003226 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004271 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.002877 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002978 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003151 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005459 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008823 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003676 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003930 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005588 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007787 |
|
||
| 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | 0.002967 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003676 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005765 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003850 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006718 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008823 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003272 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003900 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.002929 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003396 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003396 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003149 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010624 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003117 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008659 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003394 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004598 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003192 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003105 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.002937 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199513
|
||
|
||
|
||
Printed all double excitations greater than 0.002791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1248 % / 0.3889 %
|
||
|
||
||T1||/||T2|| : 13.9159
|
||
|
||
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 | 29 | | 0.690412 |
|
||
| 7 3 | 1 1 | 37 | | -0.690412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003453 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003453 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003465 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004619 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004619 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003465 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005032 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003887 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.003101 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012631 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003278 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003720 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003491 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010354 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003868 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005163 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004546 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003612 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003572 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.002930 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004283 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003955 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004616 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003493 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012317 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003472 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003288 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003689 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003572 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.003493 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.002930 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004283 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003955 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004616 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003612 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003288 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003689 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009184 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003101 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006446 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012631 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004268 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003278 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010354 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003608 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003868 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005163 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003720 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012317 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.005032 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.003887 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003472 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004546 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003491 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003323 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003832 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003323 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003832 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003695 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003024 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004167 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005186 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008913 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003241 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004289 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003084 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004444 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003016 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003182 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.002872 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004082 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003234 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005726 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003700 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003611 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004751 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008489 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003012 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006526 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.002923 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.002952 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003959 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007245 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003802 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003844 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002988 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003695 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003024 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004167 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004289 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.002872 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005186 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008913 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003241 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004444 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003016 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003084 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003182 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003802 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004082 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.002923 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005726 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004751 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003700 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003012 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003611 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.006526 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.002952 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.003959 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007245 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.008489 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003234 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003844 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | 0.002988 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004565 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004563 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.003690 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004228 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.004650 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004565 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004563 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.009184 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.006446 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004268 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003608 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.003690 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004228 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.004650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.002867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5251 % / 1.0398 %
|
||
|
||
||T1||/||T2|| : 7.9311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.966599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045476 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045476 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.032114 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.032114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198429
|
||
|
||
|
||
Printed all double excitations greater than 0.025019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.3444233585 9.3722363401
|
||
2 0.7596486529 20.6710913575
|
||
3 0.8796143294 23.9355234729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.023228769866336
|
||
@@ 6 2 -108.608003475549197
|
||
@@ 6 3 -108.488037799043425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2971 %
|
||
|
||
Double Excitation Contribution : 4.7029 %
|
||
|
||
||T1||/||T2|| : 4.5015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.961556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.051066 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.113867 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5006 %
|
||
|
||
Double Excitation Contribution : 3.4994 %
|
||
|
||
||T1||/||T2|| : 5.2513
|
||
|
||
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 | 17 | | 0.974382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.045426 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.037596 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.049883 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.054198 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.049619 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.057337 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.054633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9532 %
|
||
|
||
Double Excitation Contribution : 7.0468 %
|
||
|
||
||T1||/||T2|| : 3.6319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.955279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.115308 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.115534 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.053749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192824
|
||
|
||
Printed all double excitations greater than 0.053092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.2974129042 8.0930168060
|
||
2 0.7406391528 20.1538165471
|
||
3 0.8671129773 23.5953443796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.070239224176817
|
||
@@ 6 2 -108.627012975629668
|
||
@@ 6 3 -108.500539151073397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3513 % / 0.8340 %
|
||
|
||
||T1||/||T2|| : 9.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.977106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033096 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044447 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2924 % / 0.7340 %
|
||
|
||
||T1||/||T2|| : 9.8196
|
||
|
||
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 | 17 | | 0.967463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.021648 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027504 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.023747 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.026315 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.023201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4605 % / 1.2199 %
|
||
|
||
||T1||/||T2|| : 7.6490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.912165 |
|
||
| 6 1 | 2 2 | 10 | | -0.349563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.032508 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045957 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.038839 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.044099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
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 0.3444233585 9.3722363401
|
||
2 0.7596486529 20.6710913575
|
||
3 0.8796143294 23.9355234729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.023228769866336
|
||
@@ 7 2 -108.608003475549197
|
||
@@ 7 3 -108.488037799043425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2971 %
|
||
|
||
Double Excitation Contribution : 4.7029 %
|
||
|
||
||T1||/||T2|| : 4.5015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.961556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.051066 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091629 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.113867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5006 %
|
||
|
||
Double Excitation Contribution : 3.4994 %
|
||
|
||
||T1||/||T2|| : 5.2513
|
||
|
||
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 | 20 | | 0.974382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.037596 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.049883 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.045426 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.054633 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.049619 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.054198 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.057337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9532 %
|
||
|
||
Double Excitation Contribution : 7.0468 %
|
||
|
||
||T1||/||T2|| : 3.6319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.955279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.115534 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.053749 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.115308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192824
|
||
|
||
Printed all double excitations greater than 0.053092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
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 0.2974129042 8.0930168060
|
||
2 0.7406391528 20.1538165471
|
||
3 0.8671129773 23.5953443796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.070239224176817
|
||
@@ 7 2 -108.627012975629683
|
||
@@ 7 3 -108.500539151073397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3513 % / 0.8340 %
|
||
|
||
||T1||/||T2|| : 9.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.977106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032964 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044447 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2924 % / 0.7340 %
|
||
|
||
||T1||/||T2|| : 9.8196
|
||
|
||
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 | 20 | | 0.967463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.021648 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.026315 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.023201 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.023747 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4605 % / 1.2199 %
|
||
|
||
||T1||/||T2|| : 7.6490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.912165 |
|
||
| 7 1 | 2 2 | 10 | | -0.349563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.038839 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.044099 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.032508 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3741178993 10.1802658976
|
||
2 0.3948333178 10.7439611107
|
||
3 0.9763985278 26.5691554809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.993534229107013
|
||
@@ 8 2 -108.972818810564561
|
||
@@ 8 3 -108.391253600647815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1453 %
|
||
|
||
Double Excitation Contribution : 1.8547 %
|
||
|
||
||T1||/||T2|| : 7.2745
|
||
|
||
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 | 15 | | -0.689209 |
|
||
| 7 2 | 1 1 | 7 | | 0.689218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006847 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006847 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.005477 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007030 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.005478 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007030 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009239 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.005548 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.016512 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.017429 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006658 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007412 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.009394 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012361 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022245 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008018 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007411 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.009393 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009445 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.010999 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007261 |
|
||
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | 0.005830 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009958 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008349 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.006050 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009957 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008350 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.006050 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.011000 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007261 |
|
||
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | -0.005830 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007805 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009239 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.005548 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012364 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022246 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008018 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007412 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.016509 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.017428 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006658 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007412 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009445 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006703 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007806 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006704 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006217 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008633 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.005703 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018780 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011441 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006619 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018780 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.006619 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009288 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.006332 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006573 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011440 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.005987 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.005987 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006009 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006009 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.005654 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018258 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009464 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009464 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007397 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005654 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.018258 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007397 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007937 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006217 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008633 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.005703 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011440 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011441 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018781 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.006619 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018781 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006619 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009288 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.006332 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006574 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009465 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.005654 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005654 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.005987 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006009 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007397 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.005987 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006009 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009465 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.018258 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018258 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007397 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007936 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009239 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.010499 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011804 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007412 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013119 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007451 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006351 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006987 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007412 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.005548 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.014161 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.005548 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007115 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009445 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.008872 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009663 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009530 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005764 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009239 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006353 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006986 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007411 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007452 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.005548 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.010500 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011803 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007411 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007114 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009445 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.008872 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009663 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009530 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005763 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.014161 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013119 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.005548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.198137
|
||
|
||
Printed all double excitations greater than 0.005447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7892 %
|
||
|
||
Double Excitation Contribution : 2.2108 %
|
||
|
||
||T1||/||T2|| : 6.6507
|
||
|
||
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 | 15 | | 0.690163 |
|
||
| 7 2 | 1 1 | 7 | | 0.690160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033518 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.030313 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033518 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.030313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.197777
|
||
|
||
Printed all double excitations greater than 0.029738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4726 %
|
||
|
||
Double Excitation Contribution : 4.5274 %
|
||
|
||
||T1||/||T2|| : 4.5921
|
||
|
||
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 | 16 | | 0.681408 |
|
||
| 7 2 | 2 1 | 8 | | 0.681507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.048795 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.058465 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.058468 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.048792 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.042615 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.048995 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.048991 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.042611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195420
|
||
|
||
Printed all double excitations greater than 0.042555
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3360200510 9.1435707107
|
||
2 0.3727651328 10.1434552492
|
||
3 0.9657447519 26.2792514925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.031632077381190
|
||
@@ 8 2 -108.994886995587109
|
||
@@ 8 3 -108.401907376512696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1248 % / 0.3889 %
|
||
|
||
||T1||/||T2|| : 13.9158
|
||
|
||
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 | 15 | | 0.690423 |
|
||
| 7 2 | 1 1 | 7 | | 0.690401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003454 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003454 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003465 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003465 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003572 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007000 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008046 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003458 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004619 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008417 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009617 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003707 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004619 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003805 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003412 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005293 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003928 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.003005 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005292 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003608 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003928 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003005 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003805 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003412 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003832 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003572 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009182 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008414 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006446 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009617 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004268 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003707 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007001 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008046 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003458 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003323 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003832 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003323 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003695 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003024 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004168 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008914 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002872 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003241 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004289 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003085 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004444 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003017 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003182 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005186 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004082 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003013 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.002924 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006525 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.002952 |
|
||
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003234 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005726 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008490 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004751 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003802 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004229 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003960 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007245 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003701 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003610 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003844 |
|
||
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.002988 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003695 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003024 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004168 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005186 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004289 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008914 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003240 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004444 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003016 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003085 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003182 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002872 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004082 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005726 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004752 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003013 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.002924 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003701 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006526 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.002952 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003960 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007246 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003802 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004229 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008490 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003610 |
|
||
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003234 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003844 |
|
||
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.002988 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004566 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004563 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006321 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004197 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004796 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003492 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.002892 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003402 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003690 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006816 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003491 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004650 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.002930 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004283 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003955 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004616 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004547 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004566 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004563 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009183 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.002890 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006446 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003402 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004268 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003690 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003491 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006321 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004197 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003491 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004650 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.002930 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004283 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003955 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004616 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004546 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006815 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003608 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.002867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 0.5288 %
|
||
|
||
||T1||/||T2|| : 12.0564
|
||
|
||
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 | 15 | | 0.693254 |
|
||
| 7 2 | 1 1 | 7 | | -0.693227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003445 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003445 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.003535 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003535 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004796 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004645 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.004816 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.009565 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.003801 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004723 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009714 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010382 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003591 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | (-) 662 | 0.003327 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004723 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004430 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004748 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003495 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003675 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.007048 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004176 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.003448 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007048 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004065 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004176 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003448 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003495 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003675 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003925 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004796 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004645 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009408 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.009716 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.007672 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.010382 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004633 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.003590 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | (-) 839 | -0.003327 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004814 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009565 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003801 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004430 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004748 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003372 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003925 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003372 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003790 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004340 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004504 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016408 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004504 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004142 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009337 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.015139 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004684 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.004167 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006678 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005766 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003988 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.006953 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004430 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.003933 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.007412 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.003706 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.006954 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003988 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003989 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003790 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004340 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016408 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004504 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004504 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.015139 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004684 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004142 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004167 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005766 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | -0.003706 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.006954 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003987 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006677 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003933 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007412 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003988 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004430 |
|
||
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.006953 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003990 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004796 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004644 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.006676 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004314 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005075 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.003739 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005131 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008628 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003574 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004748 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004458 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004142 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004854 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004787 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004797 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004645 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009408 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007672 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005131 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004633 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003740 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006678 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004314 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003574 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004748 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004458 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004142 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004853 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004787 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008628 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.004065 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.005075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.003306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2534 % / 0.9770 %
|
||
|
||
||T1||/||T2|| : 8.9594
|
||
|
||
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 | 16 | | 0.688053 |
|
||
| 7 2 | 2 1 | 8 | | 0.687964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.024632 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.024625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022185
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3676521284058509
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3443731157826733
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3544489842925174
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3565823363486231
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3572270566951943
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3573248721540949
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3573409844475179
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3573448126031877
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3573450361049737
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3573449977217962
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3573450013318791
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.357345001332
|
||
Final 2-norm of the CC vector function: 6.72381581D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9809409155
|
||
|
||
Total RSTAR energy: -109.3676521284
|
||
|
||
Total CCSD energy: -109.3573450013
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.6735526413 18.3282997086
|
||
2 0.7374862888 20.0680227528
|
||
3 0.7866055432 21.4046256588
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.683792360013427
|
||
@@ 1 2 -108.619858712580708
|
||
@@ 1 3 -108.570739458090856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1346 %
|
||
|
||
Double Excitation Contribution : 6.8654 %
|
||
|
||
||T1||/||T2|| : 3.6832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.954350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.055937 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.055937 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.096219 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.096219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.193013
|
||
|
||
Printed all double excitations greater than 0.052404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8788 %
|
||
|
||
Double Excitation Contribution : 82.1212 %
|
||
|
||
||T1||/||T2|| : 0.4666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.213999 |
|
||
| 2 2 | 1 1 | 27 | | -0.206820 |
|
||
| 3 3 | 1 1 | 34 | | -0.206820 |
|
||
| 5 5 | 1 1 | 41 | | 0.202476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.332348 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.332348 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.668321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9165
|
||
|
||
Printed all single excitations greater than 0.084567
|
||
|
||
Printed all double excitations greater than 0.181242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2536 %
|
||
|
||
Double Excitation Contribution : 12.7464 %
|
||
|
||
||T1||/||T2|| : 2.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.650352 |
|
||
| 2 2 | 1 1 | 27 | | -0.347000 |
|
||
| 3 3 | 1 1 | 34 | | -0.347000 |
|
||
| 5 5 | 1 1 | 41 | | 0.451380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.092043 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.092043 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.235293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.186819
|
||
|
||
Printed all double excitations greater than 0.071404
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.6280860616 17.0910911385
|
||
2 0.7443233303 20.2540681176
|
||
3 0.7689703167 20.9247467332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.729258939752839
|
||
@@ 1 2 -108.613021671018842
|
||
@@ 1 3 -108.588374684651384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3424 % / 1.1855 %
|
||
|
||
||T1||/||T2|| : 8.0281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.960444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045201 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 1.1560 %
|
||
|
||
||T1||/||T2|| : 8.3324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.686526 |
|
||
| 2 2 | 1 1 | 27 | | -0.270219 |
|
||
| 3 3 | 1 1 | 34 | | -0.270219 |
|
||
| 5 5 | 1 1 | 41 | | -0.570615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025752 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025752 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.025706 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.025706 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.025705 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.025705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
|
||
Printed all double excitations greater than 0.023832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5251 % / 0.9816 %
|
||
|
||
||T1||/||T2|| : 8.0849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.384711 |
|
||
| 2 2 | 1 1 | 27 | | 0.628218 |
|
||
| 3 3 | 1 1 | 34 | | 0.628218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.047520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
|
||
Printed all double excitations greater than 0.024550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.5031873650 13.6924247191
|
||
2 0.7026855048 19.1210452495
|
||
3 0.7567547292 20.5923436886
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.854157636314000
|
||
@@ 2 2 -108.654659496546515
|
||
@@ 2 3 -108.600590272145382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3286 %
|
||
|
||
Double Excitation Contribution : 14.6714 %
|
||
|
||
||T1||/||T2|| : 2.4116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.908783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.262552 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.140876 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.118801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.184747
|
||
|
||
Printed all double excitations greater than 0.076606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7108 %
|
||
|
||
Double Excitation Contribution : 4.2892 %
|
||
|
||
||T1||/||T2|| : 4.7238
|
||
|
||
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 | 15 | | 0.975239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070293 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.047433 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045736 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.041528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6711 %
|
||
|
||
Double Excitation Contribution : 9.3289 %
|
||
|
||
||T1||/||T2|| : 3.1176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.943451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.062091 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.140470 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.075931 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.079770 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.084896 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.090640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.190443
|
||
|
||
Printed all double excitations greater than 0.061086
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.4163996915 11.3308119898
|
||
2 0.6769466491 18.4206553596
|
||
3 0.7282441400 19.8165310908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.940945309852424
|
||
@@ 2 2 -108.680398352183062
|
||
@@ 2 3 -108.629100861381588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2391 % / 1.7954 %
|
||
|
||
||T1||/||T2|| : 6.9391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.969643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.041064 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.032393 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.075479 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.038864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2487 % / 0.8480 %
|
||
|
||
||T1||/||T2|| : 9.4963
|
||
|
||
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 | 15 | | 0.967357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023877 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.024974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.1699 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1186 % / 24.7115 %
|
||
|
||
||T1||/||T2|| : 1.5712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.828110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.326964 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.187157 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.315327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.168725
|
||
|
||
|
||
Printed all double excitations greater than 0.107387
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.5031873650 13.6924247191
|
||
2 0.7026855048 19.1210452495
|
||
3 0.7567547292 20.5923436886
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.854157636314014
|
||
@@ 3 2 -108.654659496546515
|
||
@@ 3 3 -108.600590272145382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3286 %
|
||
|
||
Double Excitation Contribution : 14.6714 %
|
||
|
||
||T1||/||T2|| : 2.4116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.908783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.140876 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.262552 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.118801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.184747
|
||
|
||
Printed all double excitations greater than 0.076606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7108 %
|
||
|
||
Double Excitation Contribution : 4.2892 %
|
||
|
||
||T1||/||T2|| : 4.7238
|
||
|
||
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 | 18 | | 0.975239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070293 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.047433 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045736 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.041528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6711 %
|
||
|
||
Double Excitation Contribution : 9.3289 %
|
||
|
||
||T1||/||T2|| : 3.1176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.943451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.062091 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.140470 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.075931 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.084896 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.079770 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.090640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.190443
|
||
|
||
Printed all double excitations greater than 0.061086
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.4163996915 11.3308119898
|
||
2 0.6769466491 18.4206553596
|
||
3 0.7282441400 19.8165310908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.940945309852424
|
||
@@ 3 2 -108.680398352183062
|
||
@@ 3 3 -108.629100861381588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2391 % / 1.7954 %
|
||
|
||
||T1||/||T2|| : 6.9391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.969643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.075479 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.041064 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.032393 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.038864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2487 % / 0.8480 %
|
||
|
||
||T1||/||T2|| : 9.4963
|
||
|
||
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 | 18 | | 0.967357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023877 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.024974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.1699 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1186 % / 24.7115 %
|
||
|
||
||T1||/||T2|| : 1.5712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.828110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.326964 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.187157 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.315327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.168725
|
||
|
||
|
||
Printed all double excitations greater than 0.107387
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.7842000103 21.3391677779
|
||
2 0.7946080734 21.6223855804
|
||
3 0.8069750322 21.9589076498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.573144991023909
|
||
@@ 4 2 -108.562736927977994
|
||
@@ 4 3 -108.550369969104494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8967 %
|
||
|
||
Double Excitation Contribution : 14.1033 %
|
||
|
||
||T1||/||T2|| : 2.4679
|
||
|
||
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 | 14 | | 0.653539 |
|
||
| 3 2 | 1 1 | 7 | | 0.653539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.154803 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076171 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.115848 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.154803 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.115848 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.185361
|
||
|
||
Printed all double excitations greater than 0.075109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
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 | 14 | | -0.674557 |
|
||
| 3 2 | 1 1 | 7 | | 0.674558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.094694 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.094694 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.094694 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.094694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5883 %
|
||
|
||
Double Excitation Contribution : 98.4117 %
|
||
|
||
||T1||/||T2|| : 0.1270
|
||
|
||
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 | 14 | | 0.059556 |
|
||
| 3 2 | 1 1 | 7 | | 0.059556 |
|
||
| 4 1 | 1 2 | 4 | | -0.086643 |
|
||
| 8 5 | 1 1 | 21 | | 0.031558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.377671 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.882024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.025206
|
||
|
||
Printed all double excitations greater than 0.198405
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.7407899915 20.1579210764
|
||
2 0.7814237700 21.2636224357
|
||
3 0.7825794346 21.2950696687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.616555009875569
|
||
@@ 4 2 -108.575921231353803
|
||
@@ 4 3 -108.574765566769827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1173 % / 86.2821 %
|
||
|
||
||T1||/||T2|| : 0.3968
|
||
|
||
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 | 14 | | -0.259335 |
|
||
| 3 2 | 1 1 | 7 | | -0.259335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.463717 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.416850 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.463717 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.416850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.073758
|
||
|
||
|
||
Printed all double excitations greater than 0.185903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6961 % / 93.2326 %
|
||
|
||
||T1||/||T2|| : 0.2542
|
||
|
||
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 | 14 | | -0.173855 |
|
||
| 3 2 | 1 1 | 7 | | 0.173855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.346898 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.847888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
|
||
Printed all single excitations greater than 0.049280
|
||
|
||
|
||
Printed all double excitations greater than 0.193834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2014 % / 2.7480 %
|
||
|
||
||T1||/||T2|| : 5.7363
|
||
|
||
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 | 14 | | 0.695187 |
|
||
| 3 2 | 1 1 | 7 | | 0.695188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.088591 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.088591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.197029
|
||
|
||
|
||
Printed all double excitations greater than 0.034347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.3788130177 10.3080265671
|
||
2 0.5807903867 15.8041103588
|
||
3 0.6901816460 18.7807979443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.978531983677641
|
||
@@ 5 2 -108.776554614600158
|
||
@@ 5 3 -108.667163355319218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4188 %
|
||
|
||
Double Excitation Contribution : 3.5812 %
|
||
|
||
||T1||/||T2|| : 5.1888
|
||
|
||
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 | 29 | | -0.684631 |
|
||
| 7 3 | 1 1 | 37 | | 0.684631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.042488 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.042488 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.058651 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.041975 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058651 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.041975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
Printed all double excitations greater than 0.037848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4071 %
|
||
|
||
Double Excitation Contribution : 3.5929 %
|
||
|
||
||T1||/||T2|| : 5.1800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.263696 |
|
||
| 6 2 | 1 1 | 29 | | 0.643533 |
|
||
| 7 3 | 1 1 | 37 | | 0.643533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.048535 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043928 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.048535 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.043928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.196374
|
||
|
||
Printed all double excitations greater than 0.037910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0954 %
|
||
|
||
Double Excitation Contribution : 5.9046 %
|
||
|
||
||T1||/||T2|| : 3.9920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.955953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058408 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.069774 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.049890 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.085453 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.085453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194006
|
||
|
||
Printed all double excitations greater than 0.048599
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.2742404953 7.4624634833
|
||
2 0.3210772677 8.7369568938
|
||
3 0.6561844917 17.8556883159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.083104506041835
|
||
@@ 5 2 -109.036267733584197
|
||
@@ 5 3 -108.701160509645831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1516 % / 0.4242 %
|
||
|
||
||T1||/||T2|| : 13.1403
|
||
|
||
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 | 29 | | 0.685711 |
|
||
| 7 3 | 1 1 | 37 | | 0.685711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003839 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003839 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003372 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004458 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004458 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003372 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007328 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003597 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005506 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003103 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003549 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003437 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003282 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005553 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003835 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004915 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010152 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003549 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003437 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003282 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005553 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003835 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004915 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003177 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003215 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007328 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010866 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003114 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008312 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003337 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004315 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003074 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010152 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005506 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003597 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003103 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003864 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004175 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003864 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004175 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003836 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003494 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004762 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003105 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003188 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003138 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007579 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007579 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010635 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003572 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010635 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003572 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003138 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005033 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003792 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004504 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004960 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003840 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005445 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003068 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004146 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011103 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009742 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003094 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004306 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003177 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003263 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009162 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003069 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011103 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003068 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007769 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004146 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003120 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005090 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003836 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003494 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004762 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003105 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010635 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003138 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004960 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007579 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003572 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003188 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003138 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010635 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003572 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005033 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003792 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004504 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007579 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003068 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011103 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004146 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003840 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005445 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003068 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007769 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004146 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009742 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003177 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003263 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009162 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003069 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011103 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003094 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004306 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003120 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005090 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003549 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003549 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003215 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010866 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003114 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008312 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003337 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004315 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003074 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.003035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0989 % / 0.5232 %
|
||
|
||
||T1||/||T2|| : 12.6394
|
||
|
||
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 | 29 | | 0.689566 |
|
||
| 7 3 | 1 1 | 37 | | -0.689566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003910 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003910 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003405 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004541 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004541 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003405 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005849 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014475 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004048 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004114 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004250 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011404 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004295 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005222 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005222 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003265 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003316 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004107 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003512 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003180 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005419 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004013 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004758 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003314 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009956 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003322 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003458 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003512 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.003314 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003180 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005419 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004013 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004758 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004107 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003322 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003458 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005015 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005849 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004181 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014475 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004048 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011404 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004295 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005222 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004114 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009956 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005222 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004250 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003265 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003316 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003408 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003895 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003408 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003895 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003961 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003541 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004721 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003257 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003249 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003228 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007449 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010893 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003641 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004570 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003229 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004920 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003960 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004640 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004975 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003811 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005344 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003750 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004107 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005756 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010936 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003566 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010216 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004392 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003433 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003466 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009466 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003298 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004031 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005022 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003961 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003541 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004721 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003257 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004570 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004975 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007449 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003249 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003228 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010893 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003641 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004920 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003960 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003229 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004640 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003298 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004031 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003811 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003433 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005344 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005756 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003750 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003566 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004107 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010216 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.003466 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009466 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.010936 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004392 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005022 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004733 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006161 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003300 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004349 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005105 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004945 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004316 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.006848 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003341 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004733 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006161 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003300 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004349 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005015 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005105 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004181 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003341 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004945 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004316 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.006848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.003155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2932 % / 1.3587 %
|
||
|
||
||T1||/||T2|| : 7.7161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.950297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.040332 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.040332 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.027143 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.027143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025705
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.3427633550 9.3270653449
|
||
2 0.7469042963 20.3242997742
|
||
3 0.8727972522 23.7500213681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.014581646370630
|
||
@@ 6 2 -108.610440705051488
|
||
@@ 6 3 -108.484547749090666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1575 %
|
||
|
||
Double Excitation Contribution : 5.8425 %
|
||
|
||
||T1||/||T2|| : 4.0145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.955230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141749 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.088496 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.051413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194070
|
||
|
||
Printed all double excitations greater than 0.048342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6367 %
|
||
|
||
Double Excitation Contribution : 5.3633 %
|
||
|
||
||T1||/||T2|| : 4.2006
|
||
|
||
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 | 17 | | 0.962255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.055811 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.049524 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.049814 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.047170 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.068752 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046492 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.055453 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194563
|
||
|
||
Printed all double excitations greater than 0.046317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0810 %
|
||
|
||
Double Excitation Contribution : 18.9190 %
|
||
|
||
||T1||/||T2|| : 2.0702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.770837 |
|
||
| 6 1 | 1 1 | 1 | | 0.315500 |
|
||
| 6 1 | 2 2 | 10 | | -0.329391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.275784 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.089895 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.184852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.180090
|
||
|
||
Printed all double excitations greater than 0.086992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.2935039835 7.9866496617
|
||
2 0.7285676854 19.8253352106
|
||
3 0.8492382755 23.1089490004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.063841017847992
|
||
@@ 6 2 -108.628777315925547
|
||
@@ 6 3 -108.508106725833912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 1.0331 %
|
||
|
||
||T1||/||T2|| : 8.8063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.975303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031010 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050841 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 1.2080 %
|
||
|
||
||T1||/||T2|| : 8.2497
|
||
|
||
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 | 17 | | 0.966103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.031986 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.024300 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025172 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028132 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.029094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8466 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3571 % / 11.7962 %
|
||
|
||
||T1||/||T2|| : 2.5696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.821258 |
|
||
| 6 1 | 2 2 | 10 | | -0.381283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.198112 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.073681 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.103215 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.208566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.186383
|
||
|
||
|
||
Printed all double excitations greater than 0.072535
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.3427633550 9.3270653449
|
||
2 0.7469042963 20.3242997742
|
||
3 0.8727972522 23.7500213681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.014581646370630
|
||
@@ 7 2 -108.610440705051488
|
||
@@ 7 3 -108.484547749090652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1575 %
|
||
|
||
Double Excitation Contribution : 5.8425 %
|
||
|
||
||T1||/||T2|| : 4.0145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.955230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.088496 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141749 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.051413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194070
|
||
|
||
Printed all double excitations greater than 0.048342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6367 %
|
||
|
||
Double Excitation Contribution : 5.3633 %
|
||
|
||
||T1||/||T2|| : 4.2006
|
||
|
||
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 | 20 | | 0.962255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.049524 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.049814 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.055811 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046492 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.055453 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.047170 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.068752 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.049345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194563
|
||
|
||
Printed all double excitations greater than 0.046317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0810 %
|
||
|
||
Double Excitation Contribution : 18.9190 %
|
||
|
||
||T1||/||T2|| : 2.0702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.770837 |
|
||
| 7 1 | 1 1 | 1 | | 0.315500 |
|
||
| 7 1 | 2 2 | 10 | | -0.329391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.089895 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.275784 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.184852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.180090
|
||
|
||
Printed all double excitations greater than 0.086992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.2935039835 7.9866496617
|
||
2 0.7285676854 19.8253352106
|
||
3 0.8492382755 23.1089490004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.063841017848006
|
||
@@ 7 2 -108.628777315925561
|
||
@@ 7 3 -108.508106725833912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 1.0331 %
|
||
|
||
||T1||/||T2|| : 8.8063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.975303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027803 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050841 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2401 % / 1.2080 %
|
||
|
||
||T1||/||T2|| : 8.2497
|
||
|
||
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 | 20 | | 0.966103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.031986 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025172 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028132 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.024300 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.029094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8466 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3571 % / 11.7962 %
|
||
|
||
||T1||/||T2|| : 2.5696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.821258 |
|
||
| 7 1 | 2 2 | 10 | | -0.381283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.103215 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.198112 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.073681 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.208566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.186383
|
||
|
||
|
||
Printed all double excitations greater than 0.072535
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.3619408561 9.8489116973
|
||
2 0.3788130676 10.3080279260
|
||
3 0.9530899411 25.9348965731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.995404145208084
|
||
@@ 8 2 -108.978531933741564
|
||
@@ 8 3 -108.404255060261178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5124 %
|
||
|
||
Double Excitation Contribution : 2.4876 %
|
||
|
||
||T1||/||T2|| : 6.2609
|
||
|
||
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 | 15 | | -0.686526 |
|
||
| 7 2 | 1 1 | 7 | | 0.686526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007227 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007227 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006598 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006598 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012164 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008899 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019944 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016011 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009627 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008783 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.013125 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023076 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007912 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009627 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008783 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013843 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013665 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006731 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011138 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008159 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011138 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008159 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013665 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006731 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007540 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012164 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008899 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.013125 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023076 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007912 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009627 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019944 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016011 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009627 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013843 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006476 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007540 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006476 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007777 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007354 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009169 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006507 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021427 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015069 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007073 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.021427 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007073 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009326 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008021 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009380 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015069 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007137 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007137 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006999 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006999 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022500 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011544 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011544 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008359 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022500 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008359 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010704 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007777 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007355 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009169 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006507 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015069 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015069 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.021427 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007073 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021427 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007073 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009326 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008021 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009380 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011544 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007137 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006999 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008359 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007137 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006999 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011544 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022500 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022500 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008359 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010704 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012164 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019799 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009627 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014833 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007602 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012734 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009627 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006478 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017360 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008899 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008393 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013843 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.010762 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009474 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010495 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006566 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012164 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012734 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009627 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007602 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008899 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019799 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009627 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008393 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013843 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.010762 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009474 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010495 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006566 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017360 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014833 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.197497
|
||
|
||
Printed all double excitations greater than 0.006309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4188 %
|
||
|
||
Double Excitation Contribution : 3.5812 %
|
||
|
||
||T1||/||T2|| : 5.1888
|
||
|
||
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 | 15 | | 0.684631 |
|
||
| 7 2 | 1 1 | 7 | | 0.684631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.058649 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.041976 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.058649 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.041976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
Printed all double excitations greater than 0.037848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3717 %
|
||
|
||
Double Excitation Contribution : 10.6283 %
|
||
|
||
||T1||/||T2|| : 2.8998
|
||
|
||
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 | 16 | | 0.658120 |
|
||
| 7 2 | 2 1 | 8 | | 0.658198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.065556 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.088422 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.088429 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.065548 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080399 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.092442 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.092434 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.189073
|
||
|
||
Printed all double excitations greater than 0.065202
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.3210774934 8.7369630345
|
||
2 0.3552240118 9.6661370667
|
||
3 0.8646190923 23.5274823155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.036267507916889
|
||
@@ 8 2 -109.002120989496646
|
||
@@ 8 3 -108.492725909046030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0989 % / 0.5232 %
|
||
|
||
||T1||/||T2|| : 12.6395
|
||
|
||
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 | 15 | | 0.689564 |
|
||
| 7 2 | 1 1 | 7 | | 0.689564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003910 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003910 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003406 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003406 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003512 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006000 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007250 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004541 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009805 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009193 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003342 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004541 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003551 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003168 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006428 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003749 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006428 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003749 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003551 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003168 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003895 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003512 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005016 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009805 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004180 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009193 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003342 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006000 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007250 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003408 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003895 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003408 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003960 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003541 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004721 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003256 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010894 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003229 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003156 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004973 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003641 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003249 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004570 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003230 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004918 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003959 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004642 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007447 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003811 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003566 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003433 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010214 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004391 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005344 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003298 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010936 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005757 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004031 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004316 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003466 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009465 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003750 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004107 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005022 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003960 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003541 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004721 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003256 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003249 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007447 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004570 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010894 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003641 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004918 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003959 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003229 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003230 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004642 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003156 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004973 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003811 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005344 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005757 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003298 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003566 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003433 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003750 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010214 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003466 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009465 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004031 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004316 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010936 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004107 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004391 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005022 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004733 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006161 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005253 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006830 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004512 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003311 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005678 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004945 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008314 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003301 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004349 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004248 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006848 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003180 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005420 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004013 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004759 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005224 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003265 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003316 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004733 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006161 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005016 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004180 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005678 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004945 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003311 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003301 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004349 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005253 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006830 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004248 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006848 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003180 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005420 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004013 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004759 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005224 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003265 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003316 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008314 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.003155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1219 % / 0.8853 %
|
||
|
||
||T1||/||T2|| : 9.9140
|
||
|
||
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 | 15 | | 0.691425 |
|
||
| 7 2 | 1 1 | 7 | | -0.691425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029578 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.021187 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029578 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.021187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6196 % / 95.4912 %
|
||
|
||
||T1||/||T2|| : 0.2012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.124622 |
|
||
| 8 1 | 1 2 | 4 | | -0.142485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.670199 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.670193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.039442
|
||
|
||
|
||
Printed all double excitations greater than 0.196072
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3573450013318791
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3788316008087520
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3768484869630839
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3775065097046166
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3775591608826261
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3775660805413139
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3775715914401161
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3775735850546766
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3775738188187461
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3775738903051149
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3775739090128667
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3775739193408185
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3775739196829022
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.377573919683
|
||
Final 2-norm of the CC vector function: 2.76862128D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9809409155
|
||
|
||
Total RSTAR energy: -109.3573450013
|
||
|
||
Total CC3 energy: -109.3775739197
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.786606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6485043968 17.6467023027
|
||
2 0.6695149533 18.2184286299
|
||
3 0.7228849400 19.6706998416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.729069522901000
|
||
@@ 1 2 -108.708058966334207
|
||
@@ 1 3 -108.654688979695266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1010 %
|
||
|
||
Double Excitation Contribution : 85.8990 %
|
||
|
||
||T1||/||T2|| : 0.4052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.330022 |
|
||
| 2 2 | 1 1 | 27 | | -0.112462 |
|
||
| 3 3 | 1 1 | 34 | | -0.112462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.330382 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.330382 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.694675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9138
|
||
|
||
Printed all single excitations greater than 0.075103
|
||
|
||
Printed all double excitations greater than 0.185363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0721 %
|
||
|
||
Double Excitation Contribution : 15.9279 %
|
||
|
||
||T1||/||T2|| : 2.2975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.909066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.088486 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.107776 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.088486 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.107776 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.209492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.183382
|
||
|
||
Printed all double excitations greater than 0.079819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0223 %
|
||
|
||
Double Excitation Contribution : 88.9777 %
|
||
|
||
||T1||/||T2|| : 0.3520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.270828 |
|
||
| 1 1 | 2 2 | 15 | | -0.142508 |
|
||
| 5 5 | 1 1 | 41 | | 0.113612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.206081 |
|
||
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.206081 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.588918 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.588918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.066400
|
||
|
||
Printed all double excitations greater than 0.188656
|
||
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= 0.722885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650079 17.689558
|
||
2 0.669791 18.225928
|
||
3 0.725036 19.729230
|
||
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= 0.725036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650031 17.688250
|
||
2 0.669785 18.225768
|
||
3 0.724970 19.727435
|
||
|
||
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 -108.652603997978915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4108 %
|
||
|
||
Double Excitation Contribution : 84.5892 %
|
||
|
||
||T1||/||T2|| : 0.4268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.348445 |
|
||
| 2 2 | 1 1 | 27 | | -0.113695 |
|
||
| 3 3 | 1 1 | 34 | | -0.113695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.327648 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.327648 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.688351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9142
|
||
|
||
Printed all single excitations greater than 0.078513
|
||
|
||
Printed all double excitations greater than 0.183945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4598 %
|
||
|
||
Double Excitation Contribution : 16.5402 %
|
||
|
||
||T1||/||T2|| : 2.2463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.905705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.094563 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106769 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.094563 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106769 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.221511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.182713
|
||
|
||
Printed all double excitations greater than 0.081339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.8016 %
|
||
|
||
Double Excitation Contribution : 89.1984 %
|
||
|
||
||T1||/||T2|| : 0.3480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.263347 |
|
||
| 1 1 | 2 2 | 15 | | -0.146157 |
|
||
| 5 5 | 1 1 | 41 | | 0.116747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.208179 |
|
||
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.208179 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.589097 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.589097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.065731
|
||
|
||
Printed all double excitations greater than 0.188890
|
||
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= 0.669785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651331 17.723629
|
||
2 0.670024 18.232288
|
||
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= 0.670024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651326 17.723491
|
||
2 0.670024 18.232272
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.707550218864313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7168 %
|
||
|
||
Double Excitation Contribution : 83.2832 %
|
||
|
||
||T1||/||T2|| : 0.4480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.366066 |
|
||
| 2 2 | 1 1 | 27 | | -0.114686 |
|
||
| 3 3 | 1 1 | 34 | | -0.114686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.324866 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.324866 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.682040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9146
|
||
|
||
Printed all single excitations greater than 0.081772
|
||
|
||
Printed all double excitations greater than 0.182519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7912 %
|
||
|
||
Double Excitation Contribution : 17.2088 %
|
||
|
||
||T1||/||T2|| : 2.1934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.902010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.100441 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.105850 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.100441 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.105850 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.233086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.181979
|
||
|
||
Printed all double excitations greater than 0.082967
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651754 17.735135
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651746 17.734902
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.725828257273236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.1751 %
|
||
|
||
Double Excitation Contribution : 82.8249 %
|
||
|
||
||T1||/||T2|| : 0.4554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.372109 |
|
||
| 2 2 | 1 1 | 27 | | -0.114952 |
|
||
| 3 3 | 1 1 | 34 | | -0.114952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.323927 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.323927 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.679830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9148
|
||
|
||
Printed all single excitations greater than 0.082886
|
||
|
||
Printed all double excitations greater than 0.182016
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.768970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6233006176 16.9608725826
|
||
2 0.7389014266 20.1065306124
|
||
3 0.7596106268 20.6700566160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.754273302129576
|
||
@@ 1 2 -108.638672493086943
|
||
@@ 1 3 -108.617963292875132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4330 % / 1.5301 %
|
||
|
||
||T1||/||T2|| : 7.0668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.957111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052271 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4845 % / 1.5244 %
|
||
|
||
||T1||/||T2|| : 6.9842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.653981 |
|
||
| 2 2 | 1 1 | 27 | | -0.315392 |
|
||
| 3 3 | 1 1 | 34 | | -0.315392 |
|
||
| 5 5 | 1 1 | 41 | | -0.556050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033037 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033037 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040350 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033156 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8256 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8322 % / 1.3422 %
|
||
|
||
||T1||/||T2|| : 5.5229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.413026 |
|
||
| 2 2 | 1 1 | 27 | | 0.605831 |
|
||
| 3 3 | 1 1 | 34 | | 0.605831 |
|
||
| 5 5 | 1 1 | 41 | | -0.228260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.115824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
|
||
Printed all double excitations greater than 0.035634
|
||
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= 0.759611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623314 16.961226
|
||
2 0.738923 20.107124
|
||
3 0.759647 20.671039
|
||
|
||
Converged root to diff. -0.000036 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.617927196507907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4327 % / 1.5291 %
|
||
|
||
||T1||/||T2|| : 7.0692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.957132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052250 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4836 % / 1.5239 %
|
||
|
||
||T1||/||T2|| : 6.9868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.654176 |
|
||
| 2 2 | 1 1 | 27 | | -0.315097 |
|
||
| 3 3 | 1 1 | 34 | | -0.315097 |
|
||
| 5 5 | 1 1 | 41 | | -0.556189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033018 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033018 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040272 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033160 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8276 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8312 % / 1.3412 %
|
||
|
||
||T1||/||T2|| : 5.5246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.412755 |
|
||
| 2 2 | 1 1 | 27 | | 0.605970 |
|
||
| 3 3 | 1 1 | 34 | | 0.605970 |
|
||
| 5 5 | 1 1 | 41 | | -0.228006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.115793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.196802
|
||
|
||
|
||
Printed all double excitations greater than 0.035623
|
||
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= 0.738923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623347 16.962123
|
||
2 0.738983 20.108756
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.638590720944620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4319 % / 1.5267 %
|
||
|
||
||T1||/||T2|| : 7.0751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.957178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052195 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
|
||
Printed all double excitations greater than 0.027990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4810 % / 1.5185 %
|
||
|
||
||T1||/||T2|| : 7.0010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.654253 |
|
||
| 2 2 | 1 1 | 27 | | -0.315025 |
|
||
| 3 3 | 1 1 | 34 | | -0.315025 |
|
||
| 5 5 | 1 1 | 41 | | -0.556255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032915 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032915 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040007 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033027 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.197990
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.623347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623548 16.967611
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.623548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623548 16.967617
|
||
|
||
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 -108.754025461236637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4277 % / 1.5100 %
|
||
|
||
||T1||/||T2|| : 7.1139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.957386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.051828 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.051828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.198053
|
||
|
||
|
||
Printed all double excitations greater than 0.027840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.756755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4914201291 13.3722219428
|
||
2 0.6910451777 18.8042958360
|
||
3 0.7090748969 19.2949094543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.886153790533982
|
||
@@ 2 2 -108.686528742012044
|
||
@@ 2 3 -108.668499022742964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.5364 %
|
||
|
||
Double Excitation Contribution : 24.4636 %
|
||
|
||
||T1||/||T2|| : 1.7572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.853922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.353604 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.185915 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.177886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.173823
|
||
|
||
Printed all double excitations greater than 0.098921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7924 %
|
||
|
||
Double Excitation Contribution : 6.2076 %
|
||
|
||
||T1||/||T2|| : 3.8871
|
||
|
||
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 | 15 | | 0.964463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080818 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056605 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.082304 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193693
|
||
|
||
Printed all double excitations greater than 0.049830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.8414 %
|
||
|
||
Double Excitation Contribution : 77.1586 %
|
||
|
||
||T1||/||T2|| : 0.5441
|
||
|
||
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 | 15 | | 0.154652 |
|
||
| 2 1 | 1 2 | 8 | | -0.270277 |
|
||
| 6 5 | 1 1 | 31 | | 0.354084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.480417 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.215913 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.637650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.095585
|
||
|
||
Printed all double excitations greater than 0.175680
|
||
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= 0.709075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491703 13.379922
|
||
2 0.691354 18.812687
|
||
3 0.710597 19.336334
|
||
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= 0.710597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491694 13.379687
|
||
2 0.691345 18.812456
|
||
3 0.710556 19.335208
|
||
|
||
Converged root to diff. 0.000041 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.667018088889250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.7583 %
|
||
|
||
Double Excitation Contribution : 24.2417 %
|
||
|
||
||T1||/||T2|| : 1.7678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.855211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.351767 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184960 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.176756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.174078
|
||
|
||
Printed all double excitations greater than 0.098472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8855 %
|
||
|
||
Double Excitation Contribution : 6.1145 %
|
||
|
||
||T1||/||T2|| : 3.9185
|
||
|
||
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 | 15 | | 0.965049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080695 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056496 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.079525 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193789
|
||
|
||
Printed all double excitations greater than 0.049455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9786 %
|
||
|
||
Double Excitation Contribution : 77.0214 %
|
||
|
||
||T1||/||T2|| : 0.5462
|
||
|
||
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 | 15 | | 0.146618 |
|
||
| 2 1 | 1 2 | 8 | | -0.279758 |
|
||
| 6 5 | 1 1 | 31 | | 0.352035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.482407 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.213171 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.635551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.095872
|
||
|
||
Printed all double excitations greater than 0.175524
|
||
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= 0.691345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491806 13.382720
|
||
2 0.691464 18.815700
|
||
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= 0.691464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491805 13.382702
|
||
2 0.691464 18.815682
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.686110292454444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8462 %
|
||
|
||
Double Excitation Contribution : 24.1538 %
|
||
|
||
||T1||/||T2|| : 1.7720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.855720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.351030 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184609 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.176273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.174179
|
||
|
||
Printed all double excitations greater than 0.098293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9149 %
|
||
|
||
Double Excitation Contribution : 6.0851 %
|
||
|
||
||T1||/||T2|| : 3.9286
|
||
|
||
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 | 15 | | 0.965227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080643 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056449 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078662 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.193819
|
||
|
||
Printed all double excitations greater than 0.049336
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.491805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492885 13.412079
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492880 13.411938
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.884694256707405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6709 %
|
||
|
||
Double Excitation Contribution : 23.3291 %
|
||
|
||
||T1||/||T2|| : 1.8129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.860489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.344109 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.181078 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.171915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.175124
|
||
|
||
Printed all double excitations greater than 0.096600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.728244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4137945596 11.2599227448
|
||
2 0.6335871357 17.2407829808
|
||
3 0.6672455952 18.1566762527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.963779360101341
|
||
@@ 2 2 -108.743986783954782
|
||
@@ 2 3 -108.710328324507699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3101 % / 2.7370 %
|
||
|
||
||T1||/||T2|| : 5.6408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047718 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039621 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.102679 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.058152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.196929
|
||
|
||
|
||
Printed all double excitations greater than 0.034912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0017 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3776 % / 72.6208 %
|
||
|
||
||T1||/||T2|| : 0.2949
|
||
|
||
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 | 15 | | 0.081398 |
|
||
| 2 1 | 1 2 | 8 | | -0.250003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.560498 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.419637 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.569689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.056574
|
||
|
||
|
||
Printed all double excitations greater than 0.191832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3238 % / 1.2722 %
|
||
|
||
||T1||/||T2|| : 7.8521
|
||
|
||
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 | 15 | | 0.970224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028719 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030176 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.029855 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198398
|
||
|
||
|
||
Printed all double excitations greater than 0.025267
|
||
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= 0.667246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413928 11.263562
|
||
2 0.635616 17.295978
|
||
3 0.667588 18.165985
|
||
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= 0.667588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413929 11.263578
|
||
2 0.635605 17.295698
|
||
3 0.667586 18.165952
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.709987459526118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3084 % / 2.7096 %
|
||
|
||
||T1||/||T2|| : 5.6687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047516 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039459 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.101968 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.196959
|
||
|
||
|
||
Printed all double excitations greater than 0.034745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2923 %
|
||
|
||
Double Excitation Contribution (+/-): 19.1444 % / 72.5633 %
|
||
|
||
||T1||/||T2|| : 0.3007
|
||
|
||
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 | 15 | | 0.085839 |
|
||
| 2 1 | 1 2 | 8 | | -0.254291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.559619 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.417002 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.570401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9405
|
||
|
||
|
||
Printed all single excitations greater than 0.057593
|
||
|
||
|
||
Printed all double excitations greater than 0.191528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3198 % / 1.2480 %
|
||
|
||
||T1||/||T2|| : 7.9237
|
||
|
||
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 | 15 | | 0.970150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028629 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028653 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.029736 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.032779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025042
|
||
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= 0.635605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413998 11.265450
|
||
2 0.636633 17.323653
|
||
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= 0.636633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413999 11.265496
|
||
2 0.636602 17.322835
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.740971443947274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3074 % / 2.6962 %
|
||
|
||
||T1||/||T2|| : 5.6828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047410 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039358 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.101614 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
|
||
Printed all double excitations greater than 0.034662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4407 %
|
||
|
||
Double Excitation Contribution (+/-): 19.0175 % / 72.5418 %
|
||
|
||
||T1||/||T2|| : 0.3036
|
||
|
||
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 | 15 | | 0.087867 |
|
||
| 2 1 | 1 2 | 8 | | -0.256499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.559176 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.415562 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.570815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.058106
|
||
|
||
|
||
Printed all double excitations greater than 0.191373
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414461 11.278067
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414462 11.278084
|
||
|
||
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 -108.963111952965065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 2.6120 %
|
||
|
||
||T1||/||T2|| : 5.7722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.965202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.046741 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038819 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.099382 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.055887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.197065
|
||
|
||
|
||
Printed all double excitations greater than 0.034140
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.756755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4914201291 13.3722219428
|
||
2 0.6910451777 18.8042958360
|
||
3 0.7090748969 19.2949094543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.886153790533982
|
||
@@ 3 2 -108.686528742012044
|
||
@@ 3 3 -108.668499022742964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.5364 %
|
||
|
||
Double Excitation Contribution : 24.4636 %
|
||
|
||
||T1||/||T2|| : 1.7572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.853922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.185915 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.353604 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.177886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.173823
|
||
|
||
Printed all double excitations greater than 0.098921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7924 %
|
||
|
||
Double Excitation Contribution : 6.2076 %
|
||
|
||
||T1||/||T2|| : 3.8871
|
||
|
||
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 | 18 | | 0.964463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080818 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056605 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.082304 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193693
|
||
|
||
Printed all double excitations greater than 0.049830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.8414 %
|
||
|
||
Double Excitation Contribution : 77.1586 %
|
||
|
||
||T1||/||T2|| : 0.5441
|
||
|
||
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 | 18 | | 0.154652 |
|
||
| 3 1 | 1 2 | 8 | | -0.270277 |
|
||
| 7 5 | 1 1 | 31 | | 0.354084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.480417 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.637650 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.215913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.095585
|
||
|
||
Printed all double excitations greater than 0.175680
|
||
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= 0.709075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491703 13.379922
|
||
2 0.691354 18.812687
|
||
3 0.710597 19.336334
|
||
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= 0.710597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491694 13.379687
|
||
2 0.691345 18.812456
|
||
3 0.710556 19.335208
|
||
|
||
Converged root to diff. 0.000041 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.667018088889250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.7583 %
|
||
|
||
Double Excitation Contribution : 24.2417 %
|
||
|
||
||T1||/||T2|| : 1.7678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.855211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184960 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.351767 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.176756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.174078
|
||
|
||
Printed all double excitations greater than 0.098472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8855 %
|
||
|
||
Double Excitation Contribution : 6.1145 %
|
||
|
||
||T1||/||T2|| : 3.9185
|
||
|
||
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 | 18 | | 0.965049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080695 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056496 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.079525 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193789
|
||
|
||
Printed all double excitations greater than 0.049455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9786 %
|
||
|
||
Double Excitation Contribution : 77.0214 %
|
||
|
||
||T1||/||T2|| : 0.5462
|
||
|
||
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 | 18 | | 0.146618 |
|
||
| 3 1 | 1 2 | 8 | | -0.279758 |
|
||
| 7 5 | 1 1 | 31 | | 0.352035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482407 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.635551 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.213171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.095872
|
||
|
||
Printed all double excitations greater than 0.175524
|
||
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= 0.691345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491806 13.382720
|
||
2 0.691464 18.815700
|
||
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= 0.691464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491805 13.382702
|
||
2 0.691464 18.815682
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.686110292454444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8462 %
|
||
|
||
Double Excitation Contribution : 24.1538 %
|
||
|
||
||T1||/||T2|| : 1.7720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.855720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184609 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.351030 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.176273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.174179
|
||
|
||
Printed all double excitations greater than 0.098293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9149 %
|
||
|
||
Double Excitation Contribution : 6.0851 %
|
||
|
||
||T1||/||T2|| : 3.9286
|
||
|
||
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 | 18 | | 0.965227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080643 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056449 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078662 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.193819
|
||
|
||
Printed all double excitations greater than 0.049336
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.491805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492885 13.412079
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492880 13.411938
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.884694256707405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6709 %
|
||
|
||
Double Excitation Contribution : 23.3291 %
|
||
|
||
||T1||/||T2|| : 1.8129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.860489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.181078 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.344109 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.171915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.175124
|
||
|
||
Printed all double excitations greater than 0.096600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.728244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4137945596 11.2599227448
|
||
2 0.6335871357 17.2407829808
|
||
3 0.6672455952 18.1566762527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.963779360101341
|
||
@@ 3 2 -108.743986783954782
|
||
@@ 3 3 -108.710328324507699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3101 % / 2.7370 %
|
||
|
||
||T1||/||T2|| : 5.6408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.102679 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047718 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039621 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.058152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.196929
|
||
|
||
|
||
Printed all double excitations greater than 0.034912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0017 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3776 % / 72.6208 %
|
||
|
||
||T1||/||T2|| : 0.2949
|
||
|
||
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 | 18 | | 0.081398 |
|
||
| 3 1 | 1 2 | 8 | | -0.250003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.560498 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.419637 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.569689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.056574
|
||
|
||
|
||
Printed all double excitations greater than 0.191832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3238 % / 1.2722 %
|
||
|
||
||T1||/||T2|| : 7.8521
|
||
|
||
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 | 18 | | 0.970224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028719 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030176 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.029855 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.033687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198398
|
||
|
||
|
||
Printed all double excitations greater than 0.025267
|
||
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= 0.667246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413928 11.263562
|
||
2 0.635616 17.295978
|
||
3 0.667588 18.165985
|
||
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= 0.667588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413929 11.263578
|
||
2 0.635605 17.295698
|
||
3 0.667586 18.165952
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.709987459526118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3084 % / 2.7096 %
|
||
|
||
||T1||/||T2|| : 5.6687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.101968 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047516 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039459 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.196959
|
||
|
||
|
||
Printed all double excitations greater than 0.034745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2923 %
|
||
|
||
Double Excitation Contribution (+/-): 19.1444 % / 72.5633 %
|
||
|
||
||T1||/||T2|| : 0.3007
|
||
|
||
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 | 18 | | 0.085839 |
|
||
| 3 1 | 1 2 | 8 | | -0.254291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.559619 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.417002 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.570401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9405
|
||
|
||
|
||
Printed all single excitations greater than 0.057593
|
||
|
||
|
||
Printed all double excitations greater than 0.191528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3198 % / 1.2480 %
|
||
|
||
||T1||/||T2|| : 7.9237
|
||
|
||
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 | 18 | | 0.970150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028629 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028653 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.029736 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.032779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025042
|
||
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= 0.635605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413998 11.265450
|
||
2 0.636633 17.323653
|
||
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= 0.636633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413999 11.265496
|
||
2 0.636602 17.322835
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.740971443947274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3074 % / 2.6962 %
|
||
|
||
||T1||/||T2|| : 5.6828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.101614 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047410 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039358 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
|
||
Printed all double excitations greater than 0.034662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4407 %
|
||
|
||
Double Excitation Contribution (+/-): 19.0175 % / 72.5418 %
|
||
|
||
||T1||/||T2|| : 0.3036
|
||
|
||
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 | 18 | | 0.087867 |
|
||
| 3 1 | 1 2 | 8 | | -0.256499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.559176 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.415562 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.570815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.058106
|
||
|
||
|
||
Printed all double excitations greater than 0.191373
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414461 11.278067
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414462 11.278084
|
||
|
||
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 -108.963111952965050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 2.6120 %
|
||
|
||
||T1||/||T2|| : 5.7722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.965202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.099382 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.046741 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038819 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.055887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.197065
|
||
|
||
|
||
Printed all double excitations greater than 0.034140
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 0.806975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6929201321 18.8553159410
|
||
2 0.7646623714 20.8075215783
|
||
3 0.7765930411 21.1321716153
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.684653787596517
|
||
@@ 4 2 -108.612911548310024
|
||
@@ 4 3 -108.600980878612589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5255 %
|
||
|
||
Double Excitation Contribution : 99.4745 %
|
||
|
||
||T1||/||T2|| : 0.0727
|
||
|
||
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 | 14 | | -0.018583 |
|
||
| 3 2 | 1 1 | 7 | | -0.018583 |
|
||
| 4 1 | 1 2 | 4 | | -0.061864 |
|
||
| 8 5 | 1 1 | 21 | | 0.021179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.308445 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.014498
|
||
|
||
Printed all double excitations greater than 0.199474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.4685 %
|
||
|
||
Double Excitation Contribution : 34.5315 %
|
||
|
||
||T1||/||T2|| : 1.3769
|
||
|
||
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 | 14 | | 0.569524 |
|
||
| 3 2 | 1 1 | 7 | | 0.569524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.297195 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.199693 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.297191 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.199697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.161825
|
||
|
||
Printed all double excitations greater than 0.117527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6527 %
|
||
|
||
Double Excitation Contribution : 25.3473 %
|
||
|
||
||T1||/||T2|| : 1.7162
|
||
|
||
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 | 14 | | -0.609075 |
|
||
| 3 2 | 1 1 | 7 | | 0.609075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.213770 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.213772 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.213770 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.213772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.172804
|
||
|
||
Printed all double excitations greater than 0.100692
|
||
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= 0.776593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694091 18.887181
|
||
2 0.764945 20.815214
|
||
3 0.776878 21.139937
|
||
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= 0.776878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694080 18.886885
|
||
2 0.764943 20.815147
|
||
3 0.776876 21.139869
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.600698011883779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5310 %
|
||
|
||
Double Excitation Contribution : 99.4690 %
|
||
|
||
||T1||/||T2|| : 0.0731
|
||
|
||
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 | 14 | | -0.018918 |
|
||
| 3 2 | 1 1 | 7 | | -0.018918 |
|
||
| 4 1 | 1 2 | 4 | | -0.062059 |
|
||
| 8 5 | 1 1 | 21 | | 0.021308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.309817 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.014574
|
||
|
||
Printed all double excitations greater than 0.199468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8101 %
|
||
|
||
Double Excitation Contribution : 34.1899 %
|
||
|
||
||T1||/||T2|| : 1.3874
|
||
|
||
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 | 14 | | 0.571031 |
|
||
| 3 2 | 1 1 | 7 | | 0.571031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.295377 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.198465 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.295371 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.198472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.162247
|
||
|
||
Printed all double excitations greater than 0.116944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.0029 %
|
||
|
||
Double Excitation Contribution : 24.9971 %
|
||
|
||
||T1||/||T2|| : 1.7322
|
||
|
||
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 | 14 | | -0.610518 |
|
||
| 3 2 | 1 1 | 7 | | 0.610518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.211853 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.211857 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.211853 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.211857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.173208
|
||
|
||
Printed all double excitations greater than 0.099994
|
||
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= 0.764943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694533 18.899212
|
||
2 0.765052 20.818131
|
||
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= 0.765052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694529 18.899099
|
||
2 0.765051 20.818106
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.612522589056809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5334 %
|
||
|
||
Double Excitation Contribution : 99.4666 %
|
||
|
||
||T1||/||T2|| : 0.0732
|
||
|
||
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 | 14 | | -0.019043 |
|
||
| 3 2 | 1 1 | 7 | | -0.019043 |
|
||
| 4 1 | 1 2 | 4 | | -0.062151 |
|
||
| 8 5 | 1 1 | 21 | | 0.021358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.310320 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.014606
|
||
|
||
Printed all double excitations greater than 0.199466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9374 %
|
||
|
||
Double Excitation Contribution : 34.0626 %
|
||
|
||
||T1||/||T2|| : 1.3913
|
||
|
||
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 | 14 | | 0.571590 |
|
||
| 3 2 | 1 1 | 7 | | 0.571590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.294688 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.198009 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.294677 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.198020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.162404
|
||
|
||
Printed all double excitations greater than 0.116726
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.694529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697117 18.969518
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.697117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697024 18.966997
|
||
|
||
Converged root to diff. 0.000093 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.680549593509312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5466 %
|
||
|
||
Double Excitation Contribution : 99.4534 %
|
||
|
||
||T1||/||T2|| : 0.0741
|
||
|
||
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 | 14 | | -0.019848 |
|
||
| 3 2 | 1 1 | 7 | | -0.019848 |
|
||
| 4 1 | 1 2 | 4 | | -0.062605 |
|
||
| 8 5 | 1 1 | 21 | | 0.021620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.313158 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.907231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.014786
|
||
|
||
Printed all double excitations greater than 0.199453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 0.782579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6545065192 17.8100283629
|
||
2 0.6652294136 18.1018131611
|
||
3 0.7084453850 19.2777795635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.723067400446396
|
||
@@ 4 2 -108.712344506086197
|
||
@@ 4 3 -108.669128534664793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 98.0956 %
|
||
|
||
||T1||/||T2|| : 0.1359
|
||
|
||
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 | 14 | | -0.093078 |
|
||
| 3 2 | 1 1 | 7 | | -0.093078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487634 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455400 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487634 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.026928
|
||
|
||
|
||
Printed all double excitations greater than 0.198179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6733 % / 99.2342 %
|
||
|
||
||T1||/||T2|| : 0.0304
|
||
|
||
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 | 14 | | -0.021442 |
|
||
| 3 2 | 1 1 | 7 | | 0.021442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.288042 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
|
||
Printed all single excitations greater than 0.006082
|
||
|
||
|
||
Printed all double excitations greater than 0.199908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3189 % / 90.0107 %
|
||
|
||
||T1||/||T2|| : 0.3272
|
||
|
||
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 | 14 | | 0.216952 |
|
||
| 3 2 | 1 1 | 7 | | -0.216952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476317 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.406820 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476317 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.406820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
|
||
Printed all single excitations greater than 0.062194
|
||
|
||
|
||
Printed all double excitations greater than 0.190084
|
||
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= 0.708445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656394 17.861391
|
||
2 0.668140 18.181013
|
||
3 0.710452 19.332390
|
||
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= 0.710452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656345 17.860047
|
||
2 0.668063 18.178929
|
||
3 0.710404 19.331065
|
||
|
||
Converged root to diff. 0.000049 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.667170313895156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 98.0442 %
|
||
|
||
||T1||/||T2|| : 0.1378
|
||
|
||
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 | 14 | | -0.094437 |
|
||
| 3 2 | 1 1 | 7 | | -0.094437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487448 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455187 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487448 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.027307
|
||
|
||
|
||
Printed all double excitations greater than 0.198127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6758 % / 99.2343 %
|
||
|
||
||T1||/||T2|| : 0.0300
|
||
|
||
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 | 14 | | -0.021140 |
|
||
| 3 2 | 1 1 | 7 | | 0.021140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.291595 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
|
||
Printed all single excitations greater than 0.005996
|
||
|
||
|
||
Printed all double excitations greater than 0.199910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3163 % / 89.5411 %
|
||
|
||
||T1||/||T2|| : 0.3360
|
||
|
||
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 | 14 | | 0.222276 |
|
||
| 3 2 | 1 1 | 7 | | -0.222276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476241 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.405333 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476241 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.405333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
|
||
Printed all single excitations greater than 0.063695
|
||
|
||
|
||
Printed all double excitations greater than 0.189586
|
||
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= 0.668063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657387 17.888419
|
||
2 0.669656 18.222265
|
||
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= 0.669656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657349 17.887378
|
||
2 0.669597 18.220654
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.707977185791577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 98.0161 %
|
||
|
||
||T1||/||T2|| : 0.1389
|
||
|
||
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 | 14 | | -0.095169 |
|
||
| 3 2 | 1 1 | 7 | | -0.095169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487369 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455048 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487369 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.027512
|
||
|
||
|
||
Printed all double excitations greater than 0.198099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6771 % / 99.2336 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
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 | 14 | | -0.021073 |
|
||
| 3 2 | 1 1 | 7 | | 0.021073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.293382 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
|
||
Printed all single excitations greater than 0.005977
|
||
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.657349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657644 17.895416
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.657644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657637 17.895224
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.719936519000868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 98.0142 %
|
||
|
||
||T1||/||T2|| : 0.1390
|
||
|
||
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 | 14 | | -0.095218 |
|
||
| 3 2 | 1 1 | 7 | | -0.095218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487360 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455033 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487360 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.027526
|
||
|
||
|
||
Printed all double excitations greater than 0.198097
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.690182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3713695504 10.1054795210
|
||
2 0.5514004041 15.0043682496
|
||
3 0.6846960929 18.6315284499
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.006204369239185
|
||
@@ 5 2 -108.826173515577239
|
||
@@ 5 3 -108.692877826823036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9377 %
|
||
|
||
Double Excitation Contribution : 4.0623 %
|
||
|
||
||T1||/||T2|| : 4.8597
|
||
|
||
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 | 29 | | -0.683837 |
|
||
| 7 3 | 1 1 | 37 | | 0.683837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071683 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046310 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071683 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195896
|
||
|
||
Printed all double excitations greater than 0.040310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9807 %
|
||
|
||
Double Excitation Contribution : 4.0193 %
|
||
|
||
||T1||/||T2|| : 4.8867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.220892 |
|
||
| 6 2 | 1 1 | 29 | | 0.653648 |
|
||
| 7 3 | 1 1 | 37 | | 0.653648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058990 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048511 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058990 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.195939
|
||
|
||
Printed all double excitations greater than 0.040096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3254 %
|
||
|
||
Double Excitation Contribution : 7.6746 %
|
||
|
||
||T1||/||T2|| : 3.4684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.946351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.068036 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078652 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.100001 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.100001 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056586 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192172
|
||
|
||
Printed all double excitations greater than 0.055406
|
||
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= 0.684696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.371409 10.106545
|
||
2 0.551491 15.006842
|
||
3 0.684708 18.631839
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.692866400129361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9384 %
|
||
|
||
Double Excitation Contribution : 4.0616 %
|
||
|
||
||T1||/||T2|| : 4.8601
|
||
|
||
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 | 29 | | -0.683837 |
|
||
| 7 3 | 1 1 | 37 | | 0.683837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071665 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046300 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071665 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195896
|
||
|
||
Printed all double excitations greater than 0.040307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9813 %
|
||
|
||
Double Excitation Contribution : 4.0187 %
|
||
|
||
||T1||/||T2|| : 4.8871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.220945 |
|
||
| 6 2 | 1 1 | 29 | | 0.653633 |
|
||
| 7 3 | 1 1 | 37 | | 0.653633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058973 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048506 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058973 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.195940
|
||
|
||
Printed all double excitations greater than 0.040093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3289 %
|
||
|
||
Double Excitation Contribution : 7.6711 %
|
||
|
||
||T1||/||T2|| : 3.4693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.946374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.068017 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078631 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099973 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099973 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056578 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192176
|
||
|
||
Printed all double excitations greater than 0.055394
|
||
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= 0.551491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372305 10.130930
|
||
2 0.553545 15.062718
|
||
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= 0.553545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372292 10.130590
|
||
2 0.553517 15.061962
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.824056980577808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9658 %
|
||
|
||
Double Excitation Contribution : 4.0342 %
|
||
|
||
||T1||/||T2|| : 4.8773
|
||
|
||
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 | 29 | | -0.683899 |
|
||
| 7 3 | 1 1 | 37 | | 0.683899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070870 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046121 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070870 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195924
|
||
|
||
Printed all double excitations greater than 0.040171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9960 %
|
||
|
||
Double Excitation Contribution : 4.0040 %
|
||
|
||
||T1||/||T2|| : 4.8965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.223446 |
|
||
| 6 2 | 1 1 | 29 | | 0.653071 |
|
||
| 7 3 | 1 1 | 37 | | 0.653071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058337 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048368 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058337 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
Printed all double excitations greater than 0.040020
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373369 10.159892
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373363 10.159736
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.004210484512427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9979 %
|
||
|
||
Double Excitation Contribution : 4.0021 %
|
||
|
||
||T1||/||T2|| : 4.8976
|
||
|
||
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 | 29 | | -0.683973 |
|
||
| 7 3 | 1 1 | 37 | | 0.683973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.040133 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.040133 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.069950 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.045912 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.069950 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.045912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195957
|
||
|
||
Printed all double excitations greater than 0.040011
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.656184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2740311683 7.4567674051
|
||
2 0.3183229291 8.6620075269
|
||
3 0.6501911771 17.6926019311
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.103542751418772
|
||
@@ 5 2 -109.059250990570504
|
||
@@ 5 3 -108.727382742540712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1596 % / 0.4814 %
|
||
|
||
||T1||/||T2|| : 12.4501
|
||
|
||
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 | 29 | | 0.686763 |
|
||
| 7 3 | 1 1 | 37 | | 0.686763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003872 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003872 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003440 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004616 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004616 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003440 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009123 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003297 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004078 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005780 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003711 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004249 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003585 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006039 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004101 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005243 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011933 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003711 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004249 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003585 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006039 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004101 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005243 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003253 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009123 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010613 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003297 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008859 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003401 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004560 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011933 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005780 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004078 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003868 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004141 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003868 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004141 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003990 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003654 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004968 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003482 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003278 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008114 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008114 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011278 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003663 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011278 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003663 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003278 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005610 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004157 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004603 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005606 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003882 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005558 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004230 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011694 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010959 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003270 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004725 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003580 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003299 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003886 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010097 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003380 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011694 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008051 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004230 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005282 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003654 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004968 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011278 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003278 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005606 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008114 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003663 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003482 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003278 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011278 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003663 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005610 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004157 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004603 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008114 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011694 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004230 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003882 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005558 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008051 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004230 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010959 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003299 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003886 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010097 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003380 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011694 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003270 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004725 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005282 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003711 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003711 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010613 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008859 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003401 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004560 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.003203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 0.5653 %
|
||
|
||
||T1||/||T2|| : 12.1087
|
||
|
||
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 | 29 | | 0.690433 |
|
||
| 7 3 | 1 1 | 37 | | -0.690433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003843 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003843 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003415 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004635 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004635 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003415 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004094 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013975 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003425 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003868 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004799 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011929 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004288 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005413 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005485 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003341 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003333 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004148 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003633 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003490 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005849 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004282 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005056 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004260 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011715 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003554 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003680 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003633 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004260 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003490 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005849 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004282 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005056 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004148 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003554 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003680 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006700 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004094 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004805 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013975 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003425 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011929 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004288 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005413 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003868 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011715 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005485 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004799 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003341 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003333 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003329 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003840 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003329 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003840 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004091 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004874 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003494 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003329 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007920 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011482 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003730 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004769 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003387 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005239 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004291 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004718 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003459 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005532 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003829 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003850 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004193 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005951 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011516 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003731 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011358 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003301 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004770 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003589 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003458 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004081 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010394 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003398 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004099 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005224 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004091 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003678 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004874 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004769 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003459 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005532 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007920 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003494 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003329 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011482 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003730 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005239 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004291 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003387 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004718 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004099 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003829 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003589 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005951 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003850 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003731 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004193 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011358 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003458 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004081 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010394 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003398 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011516 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003301 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004770 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005224 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005008 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006531 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003500 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004710 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005635 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004961 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004576 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007250 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003637 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005008 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006531 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003500 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004710 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006700 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005635 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004805 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003637 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004961 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004576 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3795 % / 2.0056 %
|
||
|
||
||T1||/||T2|| : 6.3974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.946539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.046795 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.046795 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.044152 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.031802 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.044152 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.031802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
|
||
Printed all double excitations greater than 0.030887
|
||
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= 0.650191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274047 7.457190
|
||
2 0.318348 8.662701
|
||
3 0.650186 17.692458
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.727388028934797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1596 % / 0.4814 %
|
||
|
||
||T1||/||T2|| : 12.4501
|
||
|
||
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 | 29 | | 0.686763 |
|
||
| 7 3 | 1 1 | 37 | | 0.686763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003872 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003872 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003440 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004616 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004616 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003440 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009123 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003297 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004078 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005780 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003711 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004249 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003585 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006039 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004101 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005243 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011933 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003711 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004249 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003585 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006039 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004101 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005243 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003253 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009123 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010613 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003297 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008859 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003401 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004560 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011933 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005780 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004078 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003868 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004141 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003868 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004141 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003990 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003654 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004968 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003482 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003278 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008114 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008114 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011278 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003663 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011278 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003663 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003278 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005610 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004157 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004603 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005606 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003882 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005558 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004230 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011694 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010959 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003270 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004724 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003580 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003299 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003886 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010097 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003380 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011694 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008051 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004230 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005281 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003654 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004968 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011278 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003278 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005606 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008114 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003663 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003482 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003278 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011278 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003663 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005610 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004157 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004603 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008114 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011694 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004230 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003882 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005558 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008051 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004230 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010959 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003299 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003886 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010097 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003380 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011694 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003270 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004724 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005281 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003711 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003711 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010613 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008859 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003401 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004560 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.003203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 0.5653 %
|
||
|
||
||T1||/||T2|| : 12.1087
|
||
|
||
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 | 29 | | 0.690433 |
|
||
| 7 3 | 1 1 | 37 | | -0.690433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003843 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003843 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003415 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004635 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004635 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003415 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004094 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013975 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003425 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003868 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004799 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011929 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004288 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005413 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005485 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003341 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003333 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004148 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003633 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003490 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005849 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004282 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005056 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004260 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011715 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003554 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003680 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003633 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004260 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003490 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005849 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004282 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005056 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004148 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003554 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003680 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006700 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004094 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004805 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013975 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003425 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011929 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004288 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005413 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003868 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011715 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005485 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004799 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003341 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003333 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003329 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003840 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003329 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003840 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004091 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004874 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003494 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003329 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007920 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011482 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003730 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004769 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003387 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005239 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004291 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004718 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003459 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005532 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003829 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003850 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004193 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005951 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011516 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003731 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011358 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003301 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004770 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003589 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003458 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004081 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010394 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003398 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004099 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005224 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004091 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003678 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004874 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004769 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003459 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005532 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007920 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003494 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003329 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011482 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003730 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005239 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004291 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003387 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004718 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004099 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003829 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003589 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005951 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003850 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003731 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004193 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011358 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003458 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004081 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010394 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003398 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011516 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003301 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004770 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005224 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005008 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006531 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003500 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004710 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005635 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004961 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004576 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007250 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003637 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005008 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006531 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003500 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004710 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006700 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005635 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004805 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003637 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004961 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004576 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3795 % / 2.0056 %
|
||
|
||
||T1||/||T2|| : 6.3974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.946539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.046795 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.046795 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.044152 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.031802 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.044152 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.031802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
|
||
Printed all double excitations greater than 0.030887
|
||
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= 0.318348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274970 7.482304
|
||
2 0.319734 8.700401
|
||
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= 0.319734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274967 7.482228
|
||
2 0.319729 8.700278
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.057844581506117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1587 % / 0.4771 %
|
||
|
||
||T1||/||T2|| : 12.5018
|
||
|
||
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 | 29 | | 0.686656 |
|
||
| 7 3 | 1 1 | 37 | | 0.686656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003878 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003878 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003437 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004608 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004608 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003437 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009000 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003262 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004029 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005755 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003701 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004151 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003553 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005993 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004068 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005206 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011810 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003701 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004151 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003553 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005993 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004068 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005206 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003245 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009000 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010625 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003262 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008786 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003391 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004539 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011810 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005755 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004029 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003876 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004152 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003876 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004152 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003983 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003646 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004958 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003458 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003274 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008073 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008073 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011237 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003658 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011237 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003658 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003274 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005566 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004127 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004594 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003883 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005556 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004226 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011657 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010844 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003247 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004690 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003523 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003251 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003821 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010021 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003359 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011657 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008030 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004226 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005272 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003983 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003646 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004958 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011237 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003274 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008073 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003658 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003458 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003274 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011237 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003658 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005566 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004127 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004594 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008073 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011657 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004226 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003883 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005556 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008030 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004226 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010844 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003523 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003251 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003821 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010021 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003359 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011657 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003247 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004690 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005272 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003701 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003701 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010625 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008786 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003391 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004539 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.003189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1110 % / 0.5619 %
|
||
|
||
||T1||/||T2|| : 12.1497
|
||
|
||
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 | 29 | | 0.690357 |
|
||
| 7 3 | 1 1 | 37 | | -0.690357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003851 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003851 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003418 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004633 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004633 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003418 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004210 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014056 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003482 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003903 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004748 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011856 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004292 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005398 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005452 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003332 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003331 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004142 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003624 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003457 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005805 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004248 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005015 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004198 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011587 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003537 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003669 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003624 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004198 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003457 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005805 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004248 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005015 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004142 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003537 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003669 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006571 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004210 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004756 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014056 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003482 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011856 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004292 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005398 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003903 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011587 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005452 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004748 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003332 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003331 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003338 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003851 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003338 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003851 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004087 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003670 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004866 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003282 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003473 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003323 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007878 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011437 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003726 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004758 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003377 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005204 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004263 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004711 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003442 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005488 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003832 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003841 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004188 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005941 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011470 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003716 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011254 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003282 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004740 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003580 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003411 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004010 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010324 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003377 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003292 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004093 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005211 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004087 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003670 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004866 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003282 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004758 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003442 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005488 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007878 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003473 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003323 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011437 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003726 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005204 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004263 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003377 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004711 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003292 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004093 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003832 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003580 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005941 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003841 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003716 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004188 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011254 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003411 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004010 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010324 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003377 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011470 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003282 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004740 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005211 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004991 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006506 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003485 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004683 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005588 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004959 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004557 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007223 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003612 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004991 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006506 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003485 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004683 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006571 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005588 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004756 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003612 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004959 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004557 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003281
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275081 7.485345
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275081 7.485339
|
||
|
||
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 -109.102492762389858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1585 % / 0.4765 %
|
||
|
||
||T1||/||T2|| : 12.5089
|
||
|
||
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 | 29 | | 0.686652 |
|
||
| 7 3 | 1 1 | 37 | | 0.686652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003877 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003877 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003436 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004607 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004607 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003436 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008984 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003258 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004027 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005750 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003699 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004142 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003549 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005987 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004062 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005199 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011795 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003699 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004142 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003549 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005987 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004062 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005199 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003243 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008984 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010625 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003258 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008771 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003389 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004535 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011795 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005750 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004027 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003874 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004153 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003874 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004153 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003981 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003644 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004956 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003455 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003272 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008069 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008069 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011231 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003658 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011231 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003658 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003272 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005561 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004124 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004593 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005549 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003883 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005555 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004226 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011652 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010834 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003245 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004687 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003518 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003247 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003815 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010015 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003356 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011652 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008024 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004226 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005271 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003981 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003644 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004956 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011231 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003272 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005549 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008069 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003658 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003455 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003272 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011231 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003658 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005561 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004124 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004593 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008069 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011652 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004226 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003883 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005555 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008024 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004226 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010834 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003518 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003247 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003815 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010015 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003356 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011652 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003245 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004687 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005271 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003699 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003699 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010625 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008771 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003389 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004535 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.199364
|
||
|
||
|
||
Printed all double excitations greater than 0.003188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.872797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3393453445 9.2340565503
|
||
2 0.7341241952 19.9765355332
|
||
3 0.8219396824 22.3661164964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.038228575136927
|
||
@@ 6 2 -108.643449724489713
|
||
@@ 6 3 -108.555634237238522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3850 %
|
||
|
||
Double Excitation Contribution : 7.6150 %
|
||
|
||
||T1||/||T2|| : 3.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.946423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166946 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106071 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.192234
|
||
|
||
Printed all double excitations greater than 0.055191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4973 %
|
||
|
||
Double Excitation Contribution : 7.5027 %
|
||
|
||
||T1||/||T2|| : 3.5112
|
||
|
||
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 | 17 | | 0.949948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094500 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057596 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055266 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055791 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076085 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056974 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.063246 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.069072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.192351
|
||
|
||
Printed all double excitations greater than 0.054782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.6543 %
|
||
|
||
Double Excitation Contribution : 67.3457 %
|
||
|
||
||T1||/||T2|| : 0.6963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.301999 |
|
||
| 6 1 | 1 1 | 1 | | 0.433040 |
|
||
| 6 1 | 1 2 | 9 | | -0.121443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.577675 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.178930 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.469571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.114288
|
||
|
||
Printed all double excitations greater than 0.164129
|
||
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= 0.821940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339466 9.237350
|
||
2 0.734465 19.985812
|
||
3 0.823380 22.405320
|
||
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= 0.823380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339464 9.237278
|
||
2 0.734457 19.985583
|
||
3 0.823340 22.404223
|
||
|
||
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.554233845929929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4237 %
|
||
|
||
Double Excitation Contribution : 7.5763 %
|
||
|
||
||T1||/||T2|| : 3.4927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.946626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166420 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105691 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.192275
|
||
|
||
Printed all double excitations greater than 0.055050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5472 %
|
||
|
||
Double Excitation Contribution : 7.4528 %
|
||
|
||
||T1||/||T2|| : 3.5239
|
||
|
||
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 | 17 | | 0.950244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.093508 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057455 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055175 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055651 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.075964 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056664 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.063115 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.192403
|
||
|
||
Printed all double excitations greater than 0.054600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.1450 %
|
||
|
||
Double Excitation Contribution : 66.8550 %
|
||
|
||
||T1||/||T2|| : 0.7041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.307818 |
|
||
| 6 1 | 1 1 | 1 | | 0.434384 |
|
||
| 6 1 | 1 2 | 9 | | -0.120678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.575592 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.178183 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.467280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.115143
|
||
|
||
Printed all double excitations greater than 0.163530
|
||
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= 0.734457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339673 9.242970
|
||
2 0.735018 20.000851
|
||
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= 0.735018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339672 9.242941
|
||
2 0.735015 20.000768
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.642559203374134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4875 %
|
||
|
||
Double Excitation Contribution : 7.5125 %
|
||
|
||
||T1||/||T2|| : 3.5087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.946962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165547 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105067 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.192341
|
||
|
||
Printed all double excitations greater than 0.054818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6273 %
|
||
|
||
Double Excitation Contribution : 7.3727 %
|
||
|
||
||T1||/||T2|| : 3.5445
|
||
|
||
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 | 17 | | 0.950723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091924 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057259 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055033 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055420 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.075755 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056199 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.062895 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.192486
|
||
|
||
Printed all double excitations greater than 0.054305
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340556 9.267009
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340555 9.266969
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.037019048487068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7189 %
|
||
|
||
Double Excitation Contribution : 7.2811 %
|
||
|
||
||T1||/||T2|| : 3.5685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.948177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162379 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.102796 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.192581
|
||
|
||
Printed all double excitations greater than 0.053967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.849238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2903771238 7.9015634820
|
||
2 0.7169330888 19.5087417317
|
||
3 0.7681140734 20.9014471679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.087196795863477
|
||
@@ 6 2 -108.660640830901585
|
||
@@ 6 3 -108.609459846299444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2996 % / 1.2990 %
|
||
|
||
||T1||/||T2|| : 7.8456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.974022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034364 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060732 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.033152 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3480 % / 1.9846 %
|
||
|
||
||T1||/||T2|| : 6.4708
|
||
|
||
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 | 17 | | 0.964088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.064323 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031783 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032373 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.044495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197654
|
||
|
||
|
||
Printed all double excitations greater than 0.030546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8279 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9540 % / 66.2182 %
|
||
|
||
||T1||/||T2|| : 0.4816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.280857 |
|
||
| 5 2 | 1 1 | 17 | | -0.158906 |
|
||
| 6 1 | 1 1 | 1 | | 0.259003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.491828 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.367197 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.086782
|
||
|
||
|
||
Printed all double excitations greater than 0.180191
|
||
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= 0.768114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290595 7.907482
|
||
2 0.717456 19.522968
|
||
3 0.770756 20.973330
|
||
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= 0.770756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290593 7.907430
|
||
2 0.717445 19.522682
|
||
3 0.770674 20.971116
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.606899576578400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2978 % / 1.2909 %
|
||
|
||
||T1||/||T2|| : 7.8703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.974073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034252 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060462 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032984 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3421 % / 1.9429 %
|
||
|
||
||T1||/||T2|| : 6.5394
|
||
|
||
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 | 17 | | 0.964256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.062559 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031490 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032259 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.044008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197702
|
||
|
||
|
||
Printed all double excitations greater than 0.030232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7474 % / 66.0857 %
|
||
|
||
||T1||/||T2|| : 0.4869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.287900 |
|
||
| 5 2 | 1 1 | 17 | | -0.150107 |
|
||
| 6 1 | 1 1 | 1 | | 0.262492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.490479 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.364503 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9405
|
||
|
||
|
||
Printed all single excitations greater than 0.087560
|
||
|
||
|
||
Printed all double excitations greater than 0.179814
|
||
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= 0.717445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290730 7.911153
|
||
2 0.717765 19.531387
|
||
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= 0.717765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290729 7.911147
|
||
2 0.717764 19.531356
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.659809770894086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2967 % / 1.2858 %
|
||
|
||
||T1||/||T2|| : 7.8859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.974106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034189 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060281 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032878 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3387 % / 1.9188 %
|
||
|
||
||T1||/||T2|| : 6.5800
|
||
|
||
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 | 17 | | 0.964361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.061535 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031328 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032196 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.043681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.197730
|
||
|
||
|
||
Printed all double excitations greater than 0.030050
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291745 7.938794
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291745 7.938776
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.085829247761652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2894 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 7.9963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.974327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033714 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059041 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032181 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.872797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3393453445 9.2340565503
|
||
2 0.7341241952 19.9765355332
|
||
3 0.8219396824 22.3661164964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.038228575136927
|
||
@@ 7 2 -108.643449724489699
|
||
@@ 7 3 -108.555634237238522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3850 %
|
||
|
||
Double Excitation Contribution : 7.6150 %
|
||
|
||
||T1||/||T2|| : 3.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.946423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106071 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166946 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.192234
|
||
|
||
Printed all double excitations greater than 0.055191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4973 %
|
||
|
||
Double Excitation Contribution : 7.5027 %
|
||
|
||
||T1||/||T2|| : 3.5112
|
||
|
||
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 | 20 | | 0.949948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057596 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055266 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094500 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056974 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.063246 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055791 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076085 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.069072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.192351
|
||
|
||
Printed all double excitations greater than 0.054782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.6543 %
|
||
|
||
Double Excitation Contribution : 67.3457 %
|
||
|
||
||T1||/||T2|| : 0.6963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.301999 |
|
||
| 7 1 | 1 1 | 1 | | 0.433040 |
|
||
| 7 1 | 1 2 | 9 | | -0.121443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.178930 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.577675 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.469571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.114288
|
||
|
||
Printed all double excitations greater than 0.164129
|
||
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= 0.821940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339466 9.237350
|
||
2 0.734465 19.985812
|
||
3 0.823380 22.405320
|
||
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= 0.823380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339464 9.237278
|
||
2 0.734457 19.985583
|
||
3 0.823340 22.404223
|
||
|
||
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.554233845929929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4237 %
|
||
|
||
Double Excitation Contribution : 7.5763 %
|
||
|
||
||T1||/||T2|| : 3.4927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.946626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105691 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166420 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.192275
|
||
|
||
Printed all double excitations greater than 0.055050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5472 %
|
||
|
||
Double Excitation Contribution : 7.4528 %
|
||
|
||
||T1||/||T2|| : 3.5239
|
||
|
||
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 | 20 | | 0.950244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057455 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055175 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.093508 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056664 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.063115 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055651 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.075964 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.068793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.192403
|
||
|
||
Printed all double excitations greater than 0.054600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.1450 %
|
||
|
||
Double Excitation Contribution : 66.8550 %
|
||
|
||
||T1||/||T2|| : 0.7041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.307818 |
|
||
| 7 1 | 1 1 | 1 | | 0.434384 |
|
||
| 7 1 | 1 2 | 9 | | -0.120678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.178183 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.575592 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.467280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.115143
|
||
|
||
Printed all double excitations greater than 0.163530
|
||
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= 0.734457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339673 9.242970
|
||
2 0.735018 20.000851
|
||
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= 0.735018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339672 9.242941
|
||
2 0.735015 20.000768
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.642559203374134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4875 %
|
||
|
||
Double Excitation Contribution : 7.5125 %
|
||
|
||
||T1||/||T2|| : 3.5087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.946962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105067 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165547 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.192341
|
||
|
||
Printed all double excitations greater than 0.054818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6273 %
|
||
|
||
Double Excitation Contribution : 7.3727 %
|
||
|
||
||T1||/||T2|| : 3.5445
|
||
|
||
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 | 20 | | 0.950723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057259 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055033 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091924 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056199 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.062895 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055420 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.075755 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.068213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.192486
|
||
|
||
Printed all double excitations greater than 0.054305
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340556 9.267009
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340555 9.266969
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.037019048487053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7189 %
|
||
|
||
Double Excitation Contribution : 7.2811 %
|
||
|
||
||T1||/||T2|| : 3.5685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.948177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.102796 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162379 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.192581
|
||
|
||
Printed all double excitations greater than 0.053967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.849238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2903771238 7.9015634820
|
||
2 0.7169330888 19.5087417317
|
||
3 0.7681140734 20.9014471679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.087196795863477
|
||
@@ 7 2 -108.660640830901585
|
||
@@ 7 3 -108.609459846299444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2996 % / 1.2990 %
|
||
|
||
||T1||/||T2|| : 7.8456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.974022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.033152 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060732 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034364 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3480 % / 1.9846 %
|
||
|
||
||T1||/||T2|| : 6.4708
|
||
|
||
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 | 20 | | 0.964088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.064323 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031783 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032373 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.044495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197654
|
||
|
||
|
||
Printed all double excitations greater than 0.030546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8279 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9540 % / 66.2182 %
|
||
|
||
||T1||/||T2|| : 0.4816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.280857 |
|
||
| 5 3 | 1 1 | 20 | | -0.158906 |
|
||
| 7 1 | 1 1 | 1 | | 0.259003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.367197 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.491828 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.086782
|
||
|
||
|
||
Printed all double excitations greater than 0.180191
|
||
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= 0.768114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290595 7.907482
|
||
2 0.717456 19.522968
|
||
3 0.770756 20.973330
|
||
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= 0.770756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290593 7.907430
|
||
2 0.717445 19.522682
|
||
3 0.770674 20.971116
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.606899576578400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2978 % / 1.2909 %
|
||
|
||
||T1||/||T2|| : 7.8703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.974073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032984 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060462 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034252 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3421 % / 1.9429 %
|
||
|
||
||T1||/||T2|| : 6.5394
|
||
|
||
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 | 20 | | 0.964256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.062559 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031490 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032259 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.044008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197702
|
||
|
||
|
||
Printed all double excitations greater than 0.030232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7474 % / 66.0857 %
|
||
|
||
||T1||/||T2|| : 0.4869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.287900 |
|
||
| 5 3 | 1 1 | 20 | | -0.150107 |
|
||
| 7 1 | 1 1 | 1 | | 0.262492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.364503 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.490479 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9405
|
||
|
||
|
||
Printed all single excitations greater than 0.087560
|
||
|
||
|
||
Printed all double excitations greater than 0.179814
|
||
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= 0.717445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290730 7.911153
|
||
2 0.717765 19.531387
|
||
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= 0.717765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290729 7.911147
|
||
2 0.717764 19.531356
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.659809770894086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2967 % / 1.2858 %
|
||
|
||
||T1||/||T2|| : 7.8859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.974106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032878 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060281 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034189 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3387 % / 1.9188 %
|
||
|
||
||T1||/||T2|| : 6.5800
|
||
|
||
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 | 20 | | 0.964361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.061535 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031328 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032196 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.043681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.197730
|
||
|
||
|
||
Printed all double excitations greater than 0.030050
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291745 7.938794
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291745 7.938776
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.085829247761652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2894 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 7.9963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.974327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032181 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059041 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033714 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 0.953090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3542937744 9.6408240183
|
||
2 0.3692456574 10.0476854521
|
||
3 0.9375881811 25.5130722255
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.023280145286876
|
||
@@ 8 2 -109.008328262254707
|
||
@@ 8 3 -108.439985738624173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4001 %
|
||
|
||
Double Excitation Contribution : 2.5999 %
|
||
|
||
||T1||/||T2|| : 6.1207
|
||
|
||
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 | 15 | | -0.687170 |
|
||
| 7 2 | 1 1 | 7 | | 0.687170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007016 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007016 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006541 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006541 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012745 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009532 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018930 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015149 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009654 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008861 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012408 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022979 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007456 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009654 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008861 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014490 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013841 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006461 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011369 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008160 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011369 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008160 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013841 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006461 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007315 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012745 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009532 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012408 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022979 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007456 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009654 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018930 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015149 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009654 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014490 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007315 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008035 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007551 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009530 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006535 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022454 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016011 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007215 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022454 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007215 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010096 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008802 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009654 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016011 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007419 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007419 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007249 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007249 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023512 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011838 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011838 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008509 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023512 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008509 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011073 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008035 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007551 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009530 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006535 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016011 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016011 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022454 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007215 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022454 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007215 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010096 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008802 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009654 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011838 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007419 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007249 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008509 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007419 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007249 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011838 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023512 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023512 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008509 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011073 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012745 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007757 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018906 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009654 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015724 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010001 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011076 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009654 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006690 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018197 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009532 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009864 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014490 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011687 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010118 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010963 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006592 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012745 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011076 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009654 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010001 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009532 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007757 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018906 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009654 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009864 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014490 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011687 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010118 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010963 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006592 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018197 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015724 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197383
|
||
|
||
Printed all double excitations greater than 0.006450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8715 %
|
||
|
||
Double Excitation Contribution : 4.1285 %
|
||
|
||
||T1||/||T2|| : 4.8189
|
||
|
||
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 | 15 | | 0.683682 |
|
||
| 7 2 | 1 1 | 7 | | 0.683682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073661 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046691 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073661 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195828
|
||
|
||
Printed all double excitations greater than 0.040637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.2025 %
|
||
|
||
Double Excitation Contribution : 16.7975 %
|
||
|
||
||T1||/||T2|| : 2.2256
|
||
|
||
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 | 16 | | 0.636162 |
|
||
| 7 2 | 2 1 | 8 | | 0.636204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.103593 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.103598 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.107644 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.107650 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.097001 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.095431 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.114411 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.114405 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.095422 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.096995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.182431
|
||
|
||
Printed all double excitations greater than 0.081970
|
||
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= 0.937588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354416 9.644144
|
||
2 0.369386 10.051511
|
||
3 0.937726 25.516813
|
||
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= 0.937726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354415 9.644116
|
||
2 0.369385 10.051479
|
||
3 0.937725 25.516782
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.439849394140282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4003 %
|
||
|
||
Double Excitation Contribution : 2.5997 %
|
||
|
||
||T1||/||T2|| : 6.1210
|
||
|
||
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 | 15 | | -0.687167 |
|
||
| 7 2 | 1 1 | 7 | | 0.687167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007016 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007016 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006542 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006542 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012744 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009531 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018935 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015160 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009653 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008862 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012412 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022987 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007460 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009653 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008862 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014488 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013839 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006464 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011367 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008162 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011367 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008162 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013839 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006464 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007318 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012744 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009531 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012412 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022987 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007460 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009653 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018935 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015160 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009653 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014488 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007318 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008034 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007550 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009529 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006536 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022450 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016009 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007215 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022450 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007215 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010093 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008799 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009654 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016009 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007418 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007418 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007249 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007249 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023509 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011838 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011838 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008508 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023509 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008508 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011071 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008034 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007550 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009529 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006536 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016009 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016009 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022450 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007215 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022450 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007215 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010094 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008800 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009654 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011838 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007418 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007249 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008508 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007418 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007249 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011838 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023509 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023509 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008508 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011071 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012744 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007739 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018916 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009653 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015717 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009993 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011089 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009653 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006690 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018189 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009531 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009858 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014488 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011680 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010111 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010958 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006592 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012744 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011089 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009653 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009993 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009531 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007739 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018916 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009653 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009858 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014488 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011680 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010111 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010958 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006592 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018189 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015717 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197383
|
||
|
||
Printed all double excitations greater than 0.006449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8757 %
|
||
|
||
Double Excitation Contribution : 4.1243 %
|
||
|
||
||T1||/||T2|| : 4.8215
|
||
|
||
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 | 15 | | 0.683692 |
|
||
| 7 2 | 1 1 | 7 | | 0.683691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073541 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046662 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073541 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195832
|
||
|
||
Printed all double excitations greater than 0.040617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.2640 %
|
||
|
||
Double Excitation Contribution : 16.7360 %
|
||
|
||
||T1||/||T2|| : 2.2305
|
||
|
||
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 | 16 | | 0.636385 |
|
||
| 7 2 | 2 1 | 8 | | 0.636422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.103532 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.103536 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.107152 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.107157 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.096915 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.095114 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.114296 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.114291 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.095108 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.096910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.182498
|
||
|
||
Printed all double excitations greater than 0.081819
|
||
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= 0.369385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357924 9.739598
|
||
2 0.373385 10.160336
|
||
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= 0.373385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357905 9.739092
|
||
2 0.373364 10.159759
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.004209645472258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4105 %
|
||
|
||
Double Excitation Contribution : 2.5895 %
|
||
|
||
||T1||/||T2|| : 6.1334
|
||
|
||
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 | 15 | | -0.687040 |
|
||
| 7 2 | 1 1 | 7 | | 0.687040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007050 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007050 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006565 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006565 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012679 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009446 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019128 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015469 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009638 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008872 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012558 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023177 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007580 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009638 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008872 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014411 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013820 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006540 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011334 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008202 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011334 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008202 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013820 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006540 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007370 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012679 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009446 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012558 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023177 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007580 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009638 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019128 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015469 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009638 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014411 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007370 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008012 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007535 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009500 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006540 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022341 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015886 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007206 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022341 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007206 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009976 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008687 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009611 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015886 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007380 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007380 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007233 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007233 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023401 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011824 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011824 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008497 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023401 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008497 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011034 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008012 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007535 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009500 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006540 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015886 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015886 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022341 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007206 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022341 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007206 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009976 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008687 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009611 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011824 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007380 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007233 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008497 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007380 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007233 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011824 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023401 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023401 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008497 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011034 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012679 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007160 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019186 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009638 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015515 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009681 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011478 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009638 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006660 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018001 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009446 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009613 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014411 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011496 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009966 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010853 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006585 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012679 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011478 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009638 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009681 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009446 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007160 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019186 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009638 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009613 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014411 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011496 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009966 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010853 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006585 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018001 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015515 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.197394
|
||
|
||
Printed all double excitations greater than 0.006437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9983 %
|
||
|
||
Double Excitation Contribution : 4.0017 %
|
||
|
||
||T1||/||T2|| : 4.8979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.683974 |
|
||
| 7 2 | 1 1 | 7 | | 0.683974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069935 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.045913 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069935 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.045913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195957
|
||
|
||
Printed all double excitations greater than 0.040008
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.357905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357977 9.741041
|
||
|
||
Converged root to diff. -0.000072 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.019597256035169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4105 %
|
||
|
||
Double Excitation Contribution : 2.5895 %
|
||
|
||
||T1||/||T2|| : 6.1334
|
||
|
||
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 | 15 | | -0.687040 |
|
||
| 7 2 | 1 1 | 7 | | 0.687040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007050 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007050 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006565 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006565 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012679 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009446 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019128 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015469 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009638 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008872 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012558 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023177 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007580 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009638 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008872 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014411 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013820 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006540 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011334 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008202 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011334 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008202 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013820 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006540 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007370 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012679 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009446 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012558 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023177 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007580 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009638 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019128 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015469 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009638 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014411 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007370 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008012 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007535 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009500 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006540 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022341 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015886 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007206 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022341 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007206 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009976 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008687 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009611 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015886 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007380 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007380 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007233 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007233 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023401 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011824 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011824 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008497 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023401 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008497 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011034 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008012 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007535 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009500 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006540 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015886 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015886 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022341 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007206 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022341 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007206 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009976 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008687 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009611 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011824 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007380 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007233 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008497 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007380 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007233 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011824 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023401 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023401 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008497 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011034 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012679 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007160 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019186 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009638 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015515 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009681 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011478 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009638 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006660 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018001 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009446 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009613 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014411 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011496 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009966 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010853 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006585 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012679 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011478 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009638 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009681 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009446 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007160 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019186 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009638 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009613 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014411 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011496 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009966 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010853 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006585 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018001 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015515 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.197394
|
||
|
||
Printed all double excitations greater than 0.006437
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 0.864619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3172406338 8.6325567722
|
||
2 0.3466853395 9.4337879722
|
||
3 0.7613114635 20.7163387363
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.060333285924074
|
||
@@ 8 2 -109.030888580216327
|
||
@@ 8 3 -108.616262456199749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1130 % / 0.5676 %
|
||
|
||
||T1||/||T2|| : 12.0803
|
||
|
||
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 | 15 | | 0.690494 |
|
||
| 7 2 | 1 1 | 7 | | 0.690494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003837 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003837 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003413 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003413 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003639 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005614 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006944 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004635 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010189 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009248 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004635 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003567 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006783 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003789 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006783 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003789 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003567 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003831 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003639 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006795 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010189 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004840 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009248 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005614 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006944 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003322 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003831 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003322 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004095 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004880 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011511 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003331 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003477 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005567 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003733 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003510 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004777 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003393 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005261 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004312 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004724 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007951 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003825 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003740 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003595 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011436 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003317 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004791 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003490 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005418 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011547 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005957 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004103 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004588 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004132 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010441 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003412 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003856 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004196 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005231 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004095 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004880 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003510 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007951 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004777 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011511 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003733 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005261 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004312 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003331 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003393 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004724 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003477 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005567 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003825 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005418 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005957 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003740 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003595 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003856 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011436 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003490 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004132 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010441 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003412 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004103 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004588 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011547 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004196 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003317 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004791 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005231 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005019 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007288 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006448 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004757 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004310 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005167 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004963 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008851 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003511 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004730 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004835 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007268 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003522 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005884 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004307 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005084 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005510 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003347 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003334 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005019 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006795 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004840 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005167 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004963 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004310 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003511 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004730 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007288 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006448 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004835 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007268 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003522 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005884 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004307 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005084 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005510 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003347 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003334 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008851 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.003300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1400 % / 1.0657 %
|
||
|
||
||T1||/||T2|| : 9.0521
|
||
|
||
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 | 15 | | 0.691707 |
|
||
| 7 2 | 1 1 | 7 | | -0.691707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037583 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023704 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037583 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6798 % / 96.9996 %
|
||
|
||
||T1||/||T2|| : 0.1541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.088339 |
|
||
| 8 1 | 1 2 | 4 | | -0.118418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674715 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.030468
|
||
|
||
|
||
Printed all double excitations greater than 0.197666
|
||
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= 0.761311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317801 8.647818
|
||
2 0.347464 9.454966
|
||
3 0.764400 20.800388
|
||
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= 0.764400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317787 8.647425
|
||
2 0.347445 9.454472
|
||
3 0.764314 20.798049
|
||
|
||
Converged root to diff. 0.000086 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.613259642994763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1126 % / 0.5664 %
|
||
|
||
||T1||/||T2|| : 12.0948
|
||
|
||
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 | 15 | | 0.690463 |
|
||
| 7 2 | 1 1 | 7 | | 0.690463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003840 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003840 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003414 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003414 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003636 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005624 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006967 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004635 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010178 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009259 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004635 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003566 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006772 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003791 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006772 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003791 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003566 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003836 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003636 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006746 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010178 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004821 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009259 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005624 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006967 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003327 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003836 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003327 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004094 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003680 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004877 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011495 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003330 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003473 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005551 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003731 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003502 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004774 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003390 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005248 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004301 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004721 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007933 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003827 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003736 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003592 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011394 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003311 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004780 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003471 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005419 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011529 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005955 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004101 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004581 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004103 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010414 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003404 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003853 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004195 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005227 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004094 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003680 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004877 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003502 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007933 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004774 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011495 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003731 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005248 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004301 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003330 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003390 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004721 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003473 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005551 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003827 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005419 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005955 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003736 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003592 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003853 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011394 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003471 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004103 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010414 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003404 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004101 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004581 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011529 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004195 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003311 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004780 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005227 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005013 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006538 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007231 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006469 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004742 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004288 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005191 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004962 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008827 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003504 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004719 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004816 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007258 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003511 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005869 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004295 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005069 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005497 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003343 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003333 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005013 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006538 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006746 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004821 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005191 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004962 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004288 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003504 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004719 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007231 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006469 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004816 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007258 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003511 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005869 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004295 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005069 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005497 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003343 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003333 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008827 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199320
|
||
|
||
|
||
Printed all double excitations greater than 0.003296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1395 % / 1.0571 %
|
||
|
||
||T1||/||T2|| : 9.0867
|
||
|
||
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 | 15 | | 0.691706 |
|
||
| 7 2 | 1 1 | 7 | | -0.691706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037165 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023606 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037165 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6753 % / 96.9698 %
|
||
|
||
||T1||/||T2|| : 0.1553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.089326 |
|
||
| 8 1 | 1 2 | 4 | | -0.119090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674562 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.030691
|
||
|
||
|
||
Printed all double excitations greater than 0.197631
|
||
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= 0.347445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319629 8.697538
|
||
2 0.349991 9.523741
|
||
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= 0.349991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319620 8.697306
|
||
2 0.349980 9.523453
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.027593446314697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1111 % / 0.5621 %
|
||
|
||
||T1||/||T2|| : 12.1467
|
||
|
||
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 | 15 | | 0.690361 |
|
||
| 7 2 | 1 1 | 7 | | 0.690361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003851 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003851 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003417 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003417 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003624 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005658 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007027 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004633 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010144 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009282 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003284 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004633 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003562 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006736 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003795 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006736 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003795 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003562 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003848 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003624 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006583 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010144 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004761 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009282 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003284 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005658 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007027 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003337 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003848 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003337 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004086 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003671 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004867 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003282 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011441 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003325 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003444 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005491 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003726 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003475 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004758 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003378 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005207 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004265 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004712 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007880 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003831 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003719 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003580 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011261 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003284 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003414 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005420 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003292 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011473 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005943 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004093 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004559 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004017 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010329 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003379 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003842 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004188 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005212 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004086 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003671 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004867 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003282 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003475 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007880 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004758 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011441 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003726 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005207 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004265 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003325 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003378 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004712 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003444 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005491 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003831 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005420 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005943 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003292 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003719 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003580 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003842 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011261 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003414 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004017 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010329 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003379 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004093 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004559 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011473 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004188 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003284 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005212 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004993 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006509 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007045 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006528 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004690 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004203 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005256 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004959 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008744 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003487 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004685 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004752 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007225 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003458 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005807 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004252 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005019 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005454 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003332 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003330 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004993 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006509 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006583 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004761 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005256 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004959 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004203 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003487 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004685 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007045 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006528 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004752 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007225 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003458 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005807 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004252 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005019 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005454 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003332 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003330 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008744 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 1.0292 %
|
||
|
||
||T1||/||T2|| : 9.2031
|
||
|
||
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 | 15 | | 0.691704 |
|
||
| 7 2 | 1 1 | 7 | | -0.691704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035817 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023336 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035817 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021605
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319721 8.700044
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319720 8.700035
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.057853490638337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1111 % / 0.5621 %
|
||
|
||
||T1||/||T2|| : 12.1467
|
||
|
||
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 | 15 | | 0.690361 |
|
||
| 7 2 | 1 1 | 7 | | 0.690361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003851 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003851 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003417 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003417 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003624 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005658 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007027 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004633 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010144 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009282 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003284 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004633 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003562 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006736 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003795 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006736 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003795 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003562 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003848 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003624 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006583 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010144 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004761 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009282 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003284 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005658 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007027 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003337 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003848 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003337 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004086 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003671 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004867 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003282 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011441 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003325 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003444 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005491 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003726 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003475 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004758 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003378 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005207 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004265 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004712 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007880 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003831 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003719 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003580 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011261 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003284 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003414 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005420 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003292 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011473 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005943 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004093 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004559 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004017 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010329 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003379 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003842 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004188 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005212 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004086 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003671 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004867 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003282 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003475 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007880 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004758 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011441 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003726 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005207 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004265 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003325 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003378 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004712 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003444 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005491 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003831 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005420 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005943 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003292 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003719 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003580 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003842 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011261 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003414 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004017 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010329 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003379 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004093 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004559 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011473 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004188 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003284 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005212 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004993 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006509 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007045 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006528 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004690 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004203 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005256 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004959 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008744 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003487 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004685 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004752 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007225 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003458 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005807 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004252 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005019 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005454 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003332 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003330 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004993 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006509 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006583 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004761 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005256 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004959 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004203 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003487 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004685 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007045 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006528 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004752 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007225 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003458 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005807 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004252 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005019 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005454 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003332 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003330 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008744 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003282
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9809409155
|
||
Total MP2 energy: -109.3605620217
|
||
Total CC2 energy: -109.3676521284
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6689013 | 18.20173 | 146806.875 | 94.57 |
|
||
| ^1Ag | 2 | 0.7879423 | 21.44100 | 172933.348 | 96.31 |
|
||
| ^1Ag | 3 | 0.8100095 | 22.04148 | 177776.538 | 91.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6242862 | 16.98769 | 137014.989 | 98.41 |
|
||
| ^3Ag | 2 | 0.7476932 | 20.34577 | 164099.693 | 98.94 |
|
||
| ^3Ag | 3 | 0.7814865 | 21.26533 | 171516.466 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5179676 | 14.09461 | 113680.742 | 92.50 |
|
||
| ^1B3u | 2 | 0.7145702 | 19.44444 | 156830.029 | 96.98 |
|
||
| ^1B3u | 3 | 0.7566760 | 20.59020 | 166071.185 | 94.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4220550 | 11.48470 | 92630.375 | 98.43 |
|
||
| ^3B3u | 2 | 0.6874335 | 18.70602 | 150874.219 | 99.08 |
|
||
| ^3B3u | 3 | 0.7499536 | 20.40728 | 164595.785 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5179676 | 14.09461 | 113680.742 | 92.50 |
|
||
| ^1B2u | 2 | 0.7145702 | 19.44444 | 156830.029 | 96.98 |
|
||
| ^1B2u | 3 | 0.7566760 | 20.59020 | 166071.185 | 94.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4220550 | 11.48470 | 92630.375 | 98.43 |
|
||
| ^3B2u | 2 | 0.6874335 | 18.70602 | 150874.219 | 99.08 |
|
||
| ^3B2u | 3 | 0.7499536 | 20.40728 | 164595.785 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8117140 | 22.08786 | 178150.638 | 96.55 |
|
||
| ^1B1g | 2 | 0.8163860 | 22.21499 | 179176.021 | 96.84 |
|
||
| ^1B1g | 3 | 1.2061864 | 32.82200 | 264727.307 | 94.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7992144 | 21.74773 | 175407.291 | 99.12 |
|
||
| ^3B1g | 2 | 0.8169982 | 22.23165 | 179310.367 | 98.99 |
|
||
| ^3B1g | 3 | 1.1992136 | 32.63226 | 263196.969 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3948335 | 10.74397 | 86655.943 | 97.79 |
|
||
| ^1B1u | 2 | 0.5809895 | 15.80953 | 127512.455 | 97.29 |
|
||
| ^1B1u | 3 | 0.6818221 | 18.55332 | 149642.656 | 94.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2942430 | 8.00676 | 64578.884 | 99.51 |
|
||
| ^3B1u | 2 | 0.3360197 | 9.14356 | 73747.790 | 99.49 |
|
||
| ^3B1u | 3 | 0.6530940 | 17.77159 | 143337.566 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3444234 | 9.37224 | 75592.189 | 95.30 |
|
||
| ^1B2g | 2 | 0.7596487 | 20.67109 | 166723.607 | 96.50 |
|
||
| ^1B2g | 3 | 0.8796143 | 23.93552 | 193053.029 | 92.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2974129 | 8.09302 | 65274.587 | 98.81 |
|
||
| ^3B2g | 2 | 0.7406392 | 20.15382 | 162551.504 | 98.97 |
|
||
| ^3B2g | 3 | 0.8671130 | 23.59534 | 190309.299 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3444234 | 9.37224 | 75592.189 | 95.30 |
|
||
| ^1B3g | 2 | 0.7596487 | 20.67109 | 166723.607 | 96.50 |
|
||
| ^1B3g | 3 | 0.8796143 | 23.93552 | 193053.029 | 92.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2974129 | 8.09302 | 65274.587 | 98.81 |
|
||
| ^3B3g | 2 | 0.7406392 | 20.15382 | 162551.504 | 98.97 |
|
||
| ^3B3g | 3 | 0.8671130 | 23.59534 | 190309.299 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3741179 | 10.18027 | 82109.387 | 98.15 |
|
||
| ^1Au | 2 | 0.3948333 | 10.74396 | 86655.896 | 97.79 |
|
||
| ^1Au | 3 | 0.9763985 | 26.56916 | 214294.705 | 95.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3360201 | 9.14357 | 73747.876 | 99.49 |
|
||
| ^3Au | 2 | 0.3727651 | 10.14346 | 81812.489 | 99.32 |
|
||
| ^3Au | 3 | 0.9657448 | 26.27925 | 211956.471 | 98.77 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6987507842
|
||
2 ^1Ag -108.5797098108
|
||
3 ^1Ag -108.5576426126
|
||
1 ^3Ag -108.7433658998
|
||
2 ^3Ag -108.6199589068
|
||
3 ^3Ag -108.5861656022
|
||
1 ^1B3u -108.8496845525
|
||
2 ^1B3u -108.6530819315
|
||
3 ^1B3u -108.6109761286
|
||
1 ^3B3u -108.9455970831
|
||
2 ^3B3u -108.6802185993
|
||
3 ^3B3u -108.6176985455
|
||
1 ^1B2u -108.8496845525
|
||
2 ^1B2u -108.6530819315
|
||
3 ^1B2u -108.6109761286
|
||
1 ^3B2u -108.9455970831
|
||
2 ^3B2u -108.6802185993
|
||
3 ^3B2u -108.6176985455
|
||
1 ^1B1g -108.5559380904
|
||
2 ^1B1g -108.5512661002
|
||
3 ^1B1g -108.1614657555
|
||
1 ^3B1g -108.5684376971
|
||
2 ^3B1g -108.5506539761
|
||
3 ^3B1g -108.1684384869
|
||
1 ^1B1u -108.9728185978
|
||
2 ^1B1u -108.7866626283
|
||
3 ^1B1u -108.6858300113
|
||
1 ^3B1u -109.0734090803
|
||
2 ^3B1u -109.0316324708
|
||
3 ^3B1u -108.7145581175
|
||
1 ^1B2g -109.0232287699
|
||
2 ^1B2g -108.6080034755
|
||
3 ^1B2g -108.4880377990
|
||
1 ^3B2g -109.0702392242
|
||
2 ^3B2g -108.6270129756
|
||
3 ^3B2g -108.5005391511
|
||
1 ^1B3g -109.0232287699
|
||
2 ^1B3g -108.6080034755
|
||
3 ^1B3g -108.4880377990
|
||
1 ^3B3g -109.0702392242
|
||
2 ^3B3g -108.6270129756
|
||
3 ^3B3g -108.5005391511
|
||
1 ^1Au -108.9935342291
|
||
2 ^1Au -108.9728188106
|
||
3 ^1Au -108.3912536006
|
||
1 ^3Au -109.0316320774
|
||
2 ^3Au -108.9948869956
|
||
3 ^3Au -108.4019073765
|
||
|
||
|
||
Total SCF energy: -108.9809409155
|
||
Total RSTAR energy: -109.3676521284
|
||
Total CCSD energy: -109.3573450013
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6735526 | 18.32830 | 147827.716 | 93.13 |
|
||
| ^1Ag | 2 | 0.7374863 | 20.06802 | 161859.530 | 17.88 |
|
||
| ^1Ag | 3 | 0.7866055 | 21.40463 | 172639.960 | 87.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6280861 | 17.09109 | 137848.956 | 98.47 |
|
||
| ^3Ag | 2 | 0.7443233 | 20.25407 | 163360.087 | 98.58 |
|
||
| ^3Ag | 3 | 0.7689703 | 20.92475 | 168769.475 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5031874 | 13.69242 | 110436.860 | 85.33 |
|
||
| ^1B3u | 2 | 0.7026855 | 19.12105 | 154221.641 | 95.71 |
|
||
| ^1B3u | 3 | 0.7567547 | 20.59234 | 166088.464 | 90.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4163997 | 11.33081 | 91389.168 | 97.97 |
|
||
| ^3B3u | 2 | 0.6769466 | 18.42066 | 148572.615 | 98.90 |
|
||
| ^3B3u | 3 | 0.7282441 | 19.81653 | 159831.113 | 71.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5031874 | 13.69242 | 110436.860 | 85.33 |
|
||
| ^1B2u | 2 | 0.7026855 | 19.12105 | 154221.641 | 95.71 |
|
||
| ^1B2u | 3 | 0.7567547 | 20.59234 | 166088.464 | 90.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4163997 | 11.33081 | 91389.168 | 97.97 |
|
||
| ^3B2u | 2 | 0.6769466 | 18.42066 | 148572.615 | 98.90 |
|
||
| ^3B2u | 3 | 0.7282441 | 19.81653 | 159831.113 | 71.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7842000 | 21.33917 | 172112.007 | 85.90 |
|
||
| ^1B1g | 2 | 0.7946081 | 21.62239 | 174396.312 | 91.36 |
|
||
| ^1B1g | 3 | 0.8069750 | 21.95891 | 177110.546 | 1.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7407900 | 20.15792 | 162584.609 | 13.60 |
|
||
| ^3B1g | 2 | 0.7814238 | 21.26362 | 171502.692 | 6.07 |
|
||
| ^3B1g | 3 | 0.7825794 | 21.29507 | 171756.331 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3788130 | 10.30803 | 83139.847 | 96.42 |
|
||
| ^1B1u | 2 | 0.5807904 | 15.80411 | 127468.755 | 96.41 |
|
||
| ^1B1u | 3 | 0.6901816 | 18.78080 | 151477.361 | 94.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2742405 | 7.46246 | 60188.831 | 99.42 |
|
||
| ^3B1u | 2 | 0.3210773 | 8.73696 | 70468.314 | 99.38 |
|
||
| ^3B1u | 3 | 0.6561845 | 17.85569 | 144015.848 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3427634 | 9.32707 | 75227.860 | 94.16 |
|
||
| ^1B2g | 2 | 0.7469043 | 20.32430 | 163926.544 | 94.64 |
|
||
| ^1B2g | 3 | 0.8727973 | 23.75002 | 191556.853 | 81.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2935040 | 7.98665 | 64416.678 | 98.73 |
|
||
| ^3B2g | 2 | 0.7285677 | 19.82534 | 159902.123 | 98.55 |
|
||
| ^3B2g | 3 | 0.8492383 | 23.10895 | 186386.256 | 86.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3427634 | 9.32707 | 75227.860 | 94.16 |
|
||
| ^1B3g | 2 | 0.7469043 | 20.32430 | 163926.544 | 94.64 |
|
||
| ^1B3g | 3 | 0.8727973 | 23.75002 | 191556.853 | 81.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2935040 | 7.98665 | 64416.678 | 98.73 |
|
||
| ^3B3g | 2 | 0.7285677 | 19.82534 | 159902.123 | 98.55 |
|
||
| ^3B3g | 3 | 0.8492383 | 23.10895 | 186386.256 | 86.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3619409 | 9.84891 | 79436.835 | 97.51 |
|
||
| ^1Au | 2 | 0.3788131 | 10.30803 | 83139.858 | 96.42 |
|
||
| ^1Au | 3 | 0.9530899 | 25.93490 | 209179.062 | 89.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3210775 | 8.73696 | 70468.364 | 99.38 |
|
||
| ^3Au | 2 | 0.3552240 | 9.66614 | 77962.658 | 98.99 |
|
||
| ^3Au | 3 | 0.8646191 | 23.52748 | 189761.955 | 3.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6837923600
|
||
2 ^1Ag -108.6198587126
|
||
3 ^1Ag -108.5707394581
|
||
1 ^3Ag -108.7292589398
|
||
2 ^3Ag -108.6130216710
|
||
3 ^3Ag -108.5883746847
|
||
1 ^1B3u -108.8541576363
|
||
2 ^1B3u -108.6546594965
|
||
3 ^1B3u -108.6005902721
|
||
1 ^3B3u -108.9409453099
|
||
2 ^3B3u -108.6803983522
|
||
3 ^3B3u -108.6291008614
|
||
1 ^1B2u -108.8541576363
|
||
2 ^1B2u -108.6546594965
|
||
3 ^1B2u -108.6005902721
|
||
1 ^3B2u -108.9409453099
|
||
2 ^3B2u -108.6803983522
|
||
3 ^3B2u -108.6291008614
|
||
1 ^1B1g -108.5731449910
|
||
2 ^1B1g -108.5627369280
|
||
3 ^1B1g -108.5503699691
|
||
1 ^3B1g -108.6165550099
|
||
2 ^3B1g -108.5759212314
|
||
3 ^3B1g -108.5747655668
|
||
1 ^1B1u -108.9785319837
|
||
2 ^1B1u -108.7765546146
|
||
3 ^1B1u -108.6671633553
|
||
1 ^3B1u -109.0831045060
|
||
2 ^3B1u -109.0362677336
|
||
3 ^3B1u -108.7011605096
|
||
1 ^1B2g -109.0145816464
|
||
2 ^1B2g -108.6104407051
|
||
3 ^1B2g -108.4845477491
|
||
1 ^3B2g -109.0638410178
|
||
2 ^3B2g -108.6287773159
|
||
3 ^3B2g -108.5081067258
|
||
1 ^1B3g -109.0145816464
|
||
2 ^1B3g -108.6104407051
|
||
3 ^1B3g -108.4845477491
|
||
1 ^3B3g -109.0638410178
|
||
2 ^3B3g -108.6287773159
|
||
3 ^3B3g -108.5081067258
|
||
1 ^1Au -108.9954041452
|
||
2 ^1Au -108.9785319337
|
||
3 ^1Au -108.4042550603
|
||
1 ^3Au -109.0362675079
|
||
2 ^3Au -109.0021209895
|
||
3 ^3Au -108.4927259090
|
||
|
||
|
||
Total SCF energy: -108.9809409155
|
||
Total RSTAR energy: -109.3573450013
|
||
Total CC3 energy: -109.3775739197
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6517457 | 17.73490 | 143041.638 | 17.18 |
|
||
| ^1Ag | 2 | 0.6700237 | 18.23227 | 147053.203 | 82.79 |
|
||
| ^1Ag | 3 | 0.7249699 | 19.72744 | 159112.505 | 10.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6235485 | 16.96762 | 136853.067 | 98.06 |
|
||
| ^3Ag | 2 | 0.7389832 | 20.10876 | 162188.064 | 98.00 |
|
||
| ^3Ag | 3 | 0.7596467 | 20.67104 | 166723.183 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4928797 | 13.41194 | 108174.581 | 76.67 |
|
||
| ^1B3u | 2 | 0.6914636 | 18.81568 | 151758.723 | 93.91 |
|
||
| ^1B3u | 3 | 0.7105558 | 19.33521 | 155948.978 | 22.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4144620 | 11.27808 | 90963.887 | 97.09 |
|
||
| ^3B3u | 2 | 0.6366025 | 17.32283 | 139718.092 | 8.44 |
|
||
| ^3B3u | 3 | 0.6675865 | 18.16595 | 146518.291 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4928797 | 13.41194 | 108174.581 | 76.67 |
|
||
| ^1B2u | 2 | 0.6914636 | 18.81568 | 151758.723 | 93.91 |
|
||
| ^1B2u | 3 | 0.7105558 | 19.33521 | 155948.978 | 22.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4144620 | 11.27808 | 90963.887 | 97.09 |
|
||
| ^3B2u | 2 | 0.6366025 | 17.32283 | 139718.092 | 8.44 |
|
||
| ^3B2u | 3 | 0.6675865 | 18.16595 | 146518.291 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6970243 | 18.96700 | 152979.156 | 0.55 |
|
||
| ^1B1g | 2 | 0.7650513 | 20.81811 | 167909.357 | 65.94 |
|
||
| ^1B1g | 3 | 0.7768759 | 21.13987 | 170504.552 | 75.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6576374 | 17.89522 | 144334.725 | 1.89 |
|
||
| ^3B1g | 2 | 0.6695967 | 18.22065 | 146959.495 | 0.09 |
|
||
| ^3B1g | 3 | 0.7104036 | 19.33107 | 155915.568 | 10.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3733634 | 10.15974 | 81943.802 | 96.00 |
|
||
| ^1B1u | 2 | 0.5535169 | 15.06196 | 121482.925 | 96.00 |
|
||
| ^1B1u | 3 | 0.6847075 | 18.63184 | 150275.929 | 92.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2750812 | 7.48534 | 60373.335 | 99.36 |
|
||
| ^3B1u | 2 | 0.3197293 | 8.70028 | 70172.478 | 99.33 |
|
||
| ^3B1u | 3 | 0.6501859 | 17.69246 | 142699.307 | 97.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3405549 | 9.26697 | 74743.154 | 92.72 |
|
||
| ^1B2g | 2 | 0.7350147 | 20.00077 | 161317.082 | 92.63 |
|
||
| ^1B2g | 3 | 0.8233401 | 22.40422 | 180702.258 | 33.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2917447 | 7.93878 | 64030.554 | 98.46 |
|
||
| ^3B2g | 2 | 0.7177641 | 19.53136 | 157531.021 | 97.74 |
|
||
| ^3B2g | 3 | 0.7706743 | 20.97112 | 169143.466 | 19.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3405549 | 9.26697 | 74743.154 | 92.72 |
|
||
| ^1B3g | 2 | 0.7350147 | 20.00077 | 161317.082 | 92.63 |
|
||
| ^1B3g | 3 | 0.8233401 | 22.40422 | 180702.258 | 33.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2917447 | 7.93878 | 64030.554 | 98.46 |
|
||
| ^3B3g | 2 | 0.7177641 | 19.53136 | 157531.021 | 97.74 |
|
||
| ^3B3g | 3 | 0.7706743 | 20.97112 | 169143.466 | 19.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3579767 | 9.74104 | 78566.796 | 97.41 |
|
||
| ^1Au | 2 | 0.3733643 | 10.15976 | 81943.986 | 96.00 |
|
||
| ^1Au | 3 | 0.9377245 | 25.51678 | 205806.743 | 83.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3197204 | 8.70004 | 70170.523 | 99.33 |
|
||
| ^3Au | 2 | 0.3499805 | 9.52345 | 76811.835 | 98.83 |
|
||
| ^3Au | 3 | 0.7643143 | 20.79805 | 167747.593 | 2.35 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7258282573
|
||
2 ^1Ag -108.7075502189
|
||
3 ^1Ag -108.6526039980
|
||
1 ^3Ag -108.7540254612
|
||
2 ^3Ag -108.6385907209
|
||
3 ^3Ag -108.6179271965
|
||
1 ^1B3u -108.8846942567
|
||
2 ^1B3u -108.6861102925
|
||
3 ^1B3u -108.6670180889
|
||
1 ^3B3u -108.9631119530
|
||
2 ^3B3u -108.7409714439
|
||
3 ^3B3u -108.7099874595
|
||
1 ^1B2u -108.8846942567
|
||
2 ^1B2u -108.6861102925
|
||
3 ^1B2u -108.6670180889
|
||
1 ^3B2u -108.9631119530
|
||
2 ^3B2u -108.7409714439
|
||
3 ^3B2u -108.7099874595
|
||
1 ^1B1g -108.6805495935
|
||
2 ^1B1g -108.6125225891
|
||
3 ^1B1g -108.6006980119
|
||
1 ^3B1g -108.7199365190
|
||
2 ^3B1g -108.7079771858
|
||
3 ^3B1g -108.6671703139
|
||
1 ^1B1u -109.0042104845
|
||
2 ^1B1u -108.8240569806
|
||
3 ^1B1u -108.6928664001
|
||
1 ^3B1u -109.1024927624
|
||
2 ^3B1u -109.0578445815
|
||
3 ^3B1u -108.7273880289
|
||
1 ^1B2g -109.0370190485
|
||
2 ^1B2g -108.6425592034
|
||
3 ^1B2g -108.5542338459
|
||
1 ^3B2g -109.0858292478
|
||
2 ^3B2g -108.6598097709
|
||
3 ^3B2g -108.6068995766
|
||
1 ^1B3g -109.0370190485
|
||
2 ^1B3g -108.6425592034
|
||
3 ^1B3g -108.5542338459
|
||
1 ^3B3g -109.0858292478
|
||
2 ^3B3g -108.6598097709
|
||
3 ^3B3g -108.6068995766
|
||
1 ^1Au -109.0195972560
|
||
2 ^1Au -109.0042096455
|
||
3 ^1Au -108.4398493941
|
||
1 ^3Au -109.0578534906
|
||
2 ^3Au -109.0275934463
|
||
3 ^3Au -108.6132596430
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 7792.808 1675.737
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:53:21 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
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`-------------------------------------'
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Total CPU time used in DALTON: 2 hours 9 minutes 53 seconds
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Total wall time used in DALTON: 27 minutes 56 seconds
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Date and time (Linux) : Wed Oct 9 09:53:21 2019
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Host name : nazare070.cluster
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