18292 lines
839 KiB
Plaintext
18292 lines
839 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 08:25:58 2019
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Host name : nazare090.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/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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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 2.000
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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-pVDZ"
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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 1.00000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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 1.0000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
||
|
||
|
||
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: 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.842520 0.000000 1.000000 0.000000
|
||
IC 7.842520 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 64440.89 MHz ( 2.149517 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
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: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-15.710764 -1.377456 -0.467665
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.698929 -0.810175 -0.212611
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.361200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.361200
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:58 2019
|
||
Host name : nazare090.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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.604210021 2.84D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008967
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.943790341 4.45D-01 -3.40D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995048
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.954100018 9.03D-02 -1.03D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000572
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.954715160 1.60D-02 -6.15D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000067
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.954735972 1.52D-03 -2.08D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000167
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.954736149 1.00D-04 -1.77D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000160
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.954736150 7.08D-06 -4.89D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000161
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.954736150 7.63D-07 -3.95D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -108.954736149735 7.63D-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 -15.67534624 -1.50082164 -0.63001668 0.79236552 0.88309757
|
||
1.74467902 2.82771662 3.87136913
|
||
|
||
2 B3u -0.62583792 0.86002156 1.92376642
|
||
|
||
3 B2u -0.62583792 0.86002156 1.92376642
|
||
|
||
4 B1g 1.74467902
|
||
|
||
5 B1u -15.67097683 -0.76162132 0.60394315 1.16237711 1.63386106
|
||
2.32644356 3.37740965 4.24708564
|
||
|
||
6 B2g 0.19659161 1.06024163 3.04044338
|
||
|
||
7 B3g 0.19659161 1.06024163 3.04044338
|
||
|
||
8 Au 2.32644356
|
||
|
||
E(LUMO) : 0.19659161 au (symmetry 7)
|
||
- E(HOMO) : -0.62583792 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.82242953 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.029 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.954736149735
|
||
@ Nuclear repulsion: 24.500000000000
|
||
@ Electronic energy: -133.454736149735
|
||
|
||
@ Final gradient norm: 0.000000763309
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:58 2019
|
||
Host name : nazare090.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 0.7070 -0.0127 -0.0110 -0.2630 -0.3297 0.0000 -0.3155
|
||
2 N :s 0.0033 0.6596 0.1965 -1.0002 -1.4345 0.0000 -0.7362
|
||
3 N :s 0.0000 -0.2026 0.2349 0.9616 1.9204 -0.0000 0.9968
|
||
4 N :pz -0.0023 -0.3346 0.6679 0.5018 -0.5913 -0.0000 0.4835
|
||
5 N :pz 0.0015 0.1213 -0.1013 -1.1320 0.6951 0.0000 -0.8157
|
||
6 N :dxx -0.0009 -0.0065 0.0035 -0.0385 -0.0993 -0.3234 -0.3984
|
||
7 N :dyy -0.0009 -0.0065 0.0035 -0.0385 -0.0993 0.3234 -0.3984
|
||
8 N :dzz -0.0004 0.0189 -0.0180 -0.0915 -0.1124 0.0000 0.3294
|
||
|
||
Orbital 8
|
||
1 N :s 0.3736
|
||
2 N :s 2.6693
|
||
3 N :s -0.7341
|
||
4 N :pz -0.2019
|
||
5 N :pz 0.1667
|
||
6 N :dxx -0.4581
|
||
7 N :dyy -0.4581
|
||
8 N :dzz -0.6654
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6342 -0.9287 0.4549
|
||
2 N :px -0.0454 1.0479 -0.2892
|
||
3 N :dxz -0.0485 0.1040 0.5962
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6342 -0.9287 0.4549
|
||
2 N :py -0.0454 1.0479 -0.2892
|
||
3 N :dyz -0.0485 0.1040 0.5962
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6468
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7081 0.0009 0.0172 0.2899 -0.6448 0.0000 0.2990
|
||
2 N :s 0.0044 0.6398 -0.3484 0.8484 -2.6740 0.0000 1.2395
|
||
3 N :s -0.0022 0.0629 -4.0973 -3.1216 8.6129 0.0000 2.1647
|
||
4 N :pz -0.0035 0.3311 0.0434 0.9537 0.4403 -0.0000 -1.8293
|
||
5 N :pz 0.0021 -0.0368 2.7473 0.2163 -3.2779 -0.0000 -0.6444
|
||
6 N :dxx -0.0008 0.0026 0.0065 0.0169 -0.1672 -0.3941 -0.2859
|
||
7 N :dyy -0.0008 0.0026 0.0065 0.0169 -0.1672 0.3941 -0.2859
|
||
8 N :dzz 0.0003 -0.0095 -0.0501 0.2225 0.0552 0.0000 0.7596
|
||
|
||
Orbital 8
|
||
1 N :s -0.1726
|
||
2 N :s 0.9104
|
||
3 N :s 3.8680
|
||
4 N :pz 0.6449
|
||
5 N :pz -1.6645
|
||
6 N :dxx -0.6490
|
||
7 N :dyy -0.6490
|
||
8 N :dzz -0.7051
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6235 1.0852 -0.4504
|
||
2 N :px 0.4254 -1.6849 -0.2803
|
||
3 N :dxz 0.0127 0.0848 1.1479
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6235 1.0852 -0.4504
|
||
2 N :py 0.4254 -1.6849 -0.2803
|
||
3 N :dyz 0.0127 0.0848 1.1479
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7882
|
||
|
||
Total CPU time used in SIRIUS : 0.07 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:58 2019
|
||
Host name : nazare090.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2608773119978309
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2607575337235630
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2646638627979314
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2651386238419917
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2651250052239220
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2651264266552147
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2651266393573906
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2651266354575199
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.265126635458
|
||
Final 2-norm of the CC vector function: 2.68250275D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
|
||
Total MP2 energy: -109.2608773120
|
||
|
||
Total CC2 energy: -109.2651266355
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9504329965 25.8625974341
|
||
2 1.0008548459 27.2346457491
|
||
3 1.0663911716 29.0179798893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.314693638940369
|
||
@@ 1 2 -108.264271789597871
|
||
@@ 1 3 -108.198735463829891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9527 %
|
||
|
||
Double Excitation Contribution : 6.0473 %
|
||
|
||
||T1||/||T2|| : 3.9416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.942811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.055724 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.116909 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.116911 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.051376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.193858
|
||
|
||
Printed all double excitations greater than 0.049182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9512 %
|
||
|
||
Double Excitation Contribution : 4.0488 %
|
||
|
||
||T1||/||T2|| : 4.8681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.938650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.043486 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041893 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041892 |
|
||
| 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | 0.048468 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093570 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.195909
|
||
|
||
Printed all double excitations greater than 0.040243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4336 %
|
||
|
||
Double Excitation Contribution : 5.5664 %
|
||
|
||
||T1||/||T2|| : 4.1188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.878446 |
|
||
| 2 2 | 1 1 | 16 | | -0.270314 |
|
||
| 3 3 | 1 1 | 18 | | -0.270332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.049616 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.049614 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.094058 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.094058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194354
|
||
|
||
Printed all double excitations greater than 0.047187
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8840635906 24.0565940297
|
||
2 0.9671946984 26.3187065445
|
||
3 0.9992493943 27.1909591904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.381063044862159
|
||
@@ 1 2 -108.297931937037518
|
||
@@ 1 3 -108.265877241138995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2731 % / 0.6573 %
|
||
|
||
||T1||/||T2|| : 10.3191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.329658 |
|
||
| 1 1 | 2 3 | 12 | | 0.320462 |
|
||
| 5 5 | 1 2 | 26 | | 0.861881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.023815 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035612 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.023815 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4285 % / 0.8160 %
|
||
|
||
||T1||/||T2|| : 8.9082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.838422 |
|
||
| 1 1 | 2 3 | 12 | | 0.378627 |
|
||
| 2 2 | 1 1 | 16 | | 0.243492 |
|
||
| 3 3 | 1 1 | 18 | | 0.243507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.033001 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.033002 |
|
||
| 1 5 5 1 | 1 2 2 3 | 30 14 | (-) 1332 | -0.022667 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040905 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9459 % / 1.5722 %
|
||
|
||
||T1||/||T2|| : 6.2219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.412638 |
|
||
| 1 1 | 2 3 | 12 | | -0.668306 |
|
||
| 2 2 | 1 1 | 16 | | -0.268307 |
|
||
| 3 3 | 1 1 | 18 | | -0.268312 |
|
||
| 5 5 | 1 2 | 26 | | 0.445201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045342 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.054044 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045342 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.054043 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.040756 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.040756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197466
|
||
|
||
|
||
Printed all double excitations greater than 0.031737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5444350317 14.8148308255
|
||
2 1.0104515441 27.4957851923
|
||
3 1.0668255202 29.0297991138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.720691603736228
|
||
@@ 2 2 -108.254675091350009
|
||
@@ 2 3 -108.198301115306450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5940 %
|
||
|
||
Double Excitation Contribution : 6.4060 %
|
||
|
||
||T1||/||T2|| : 3.8223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.959370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.053237 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.149638 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119044 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.057015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.193488
|
||
|
||
Printed all double excitations greater than 0.050620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1076 %
|
||
|
||
Double Excitation Contribution : 4.8924 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.972647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.045332 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.070214 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.057489 |
|
||
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.050094 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087384 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1361 %
|
||
|
||
Double Excitation Contribution : 1.8639 %
|
||
|
||
||T1||/||T2|| : 7.2561
|
||
|
||
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 | 7 | | 0.979401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.049919 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.033193 |
|
||
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.028510 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.033113 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | 0.031711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.198127
|
||
|
||
Printed all double excitations greater than 0.027305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4398184851 11.9680697816
|
||
2 0.9858262845 26.8256977926
|
||
3 1.0253614170 27.9015034717
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.825308150326052
|
||
@@ 2 2 -108.279300350927457
|
||
@@ 2 3 -108.239765218472442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3442 % / 0.9851 %
|
||
|
||
||T1||/||T2|| : 8.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.983724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039263 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.039271 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.053485 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4488 % / 0.9868 %
|
||
|
||
||T1||/||T2|| : 8.2860
|
||
|
||
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 | 7 | | 0.225708 |
|
||
| 2 1 | 1 3 | 5 | | 0.939713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.034648 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.028949 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.029459 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.024166 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.040311 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.040121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1275 % / 0.4200 %
|
||
|
||
||T1||/||T2|| : 13.4774
|
||
|
||
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 | 7 | | 0.943073 |
|
||
| 2 1 | 1 3 | 5 | | -0.263025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.015606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5444350317 14.8148308255
|
||
2 1.0104515441 27.4957851923
|
||
3 1.0668255202 29.0297991138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.720691603736228
|
||
@@ 3 2 -108.254675091350023
|
||
@@ 3 3 -108.198301115306435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5940 %
|
||
|
||
Double Excitation Contribution : 6.4060 %
|
||
|
||
||T1||/||T2|| : 3.8223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.959370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.053237 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119044 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.149638 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.057015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.193488
|
||
|
||
Printed all double excitations greater than 0.050620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1076 %
|
||
|
||
Double Excitation Contribution : 4.8924 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.972647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.045332 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.057489 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.070214 |
|
||
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.050094 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087860 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1361 %
|
||
|
||
Double Excitation Contribution : 1.8639 %
|
||
|
||
||T1||/||T2|| : 7.2561
|
||
|
||
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 | 8 | | 0.979401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.049919 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.033193 |
|
||
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.028510 |
|
||
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.031711 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.033113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.198127
|
||
|
||
Printed all double excitations greater than 0.027305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4398184851 11.9680697816
|
||
2 0.9858262845 26.8256977926
|
||
3 1.0253614170 27.9015034717
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.825308150326052
|
||
@@ 3 2 -108.279300350927471
|
||
@@ 3 3 -108.239765218472442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3442 % / 0.9851 %
|
||
|
||
||T1||/||T2|| : 8.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.983724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.053485 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039263 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026969 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.039271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4488 % / 0.9868 %
|
||
|
||
||T1||/||T2|| : 8.2860
|
||
|
||
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 | 8 | | 0.225708 |
|
||
| 3 1 | 1 3 | 5 | | 0.939713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.034648 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.028949 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.024166 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.029459 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.040121 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.040311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1275 % / 0.4200 %
|
||
|
||
||T1||/||T2|| : 13.4774
|
||
|
||
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 | 8 | | 0.943073 |
|
||
| 3 1 | 1 3 | 5 | | -0.263025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.015606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
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 1.0746738655 29.2433634532
|
||
2 1.0779561906 29.3326800632
|
||
3 1.6198852194 44.0793190813
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.190452770006331
|
||
@@ 4 2 -108.187170444883591
|
||
@@ 4 3 -107.645241416053068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3858 %
|
||
|
||
Double Excitation Contribution : 3.6142 %
|
||
|
||
||T1||/||T2|| : 5.1642
|
||
|
||
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 | 6 | | 0.694012 |
|
||
| 3 2 | 1 1 | 4 | | 0.694032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.042141 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.048139 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.057626 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.042141 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.057626 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.048139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196353
|
||
|
||
Printed all double excitations greater than 0.038022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7481 %
|
||
|
||
Double Excitation Contribution : 3.2519 %
|
||
|
||
||T1||/||T2|| : 5.4545
|
||
|
||
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 | 6 | | 0.695369 |
|
||
| 3 2 | 1 1 | 4 | | -0.695364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.036653 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.048292 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.051594 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.036652 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.036653 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.036653 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.051597 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.048294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.196721
|
||
|
||
Printed all double excitations greater than 0.036066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0468 %
|
||
|
||
Double Excitation Contribution : 93.9532 %
|
||
|
||
||T1||/||T2|| : 0.2537
|
||
|
||
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 | 6 | | 0.052720 |
|
||
| 2 3 | 2 1 | 7 | | 0.165622 |
|
||
| 3 2 | 1 1 | 4 | | 0.052719 |
|
||
| 3 2 | 2 1 | 5 | | 0.165620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520448 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.445270 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.520858 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.444870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
Printed all single excitations greater than 0.049180
|
||
|
||
Printed all double excitations greater than 0.193859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
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 1.0530072344 28.6537844302
|
||
2 1.0781394834 29.3376677160
|
||
3 1.6228690001 44.1605118851
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.212119401090035
|
||
@@ 4 2 -108.186987152009053
|
||
@@ 4 3 -107.642257635321911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.7080 %
|
||
|
||
||T1||/||T2|| : 10.7830
|
||
|
||
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 | 6 | | 0.703944 |
|
||
| 3 2 | 1 1 | 4 | | 0.703944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.020910 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.025642 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.025644 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.020911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.018469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1524 % / 0.8486 %
|
||
|
||
||T1||/||T2|| : 9.9447
|
||
|
||
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 | 6 | | -0.703410 |
|
||
| 3 2 | 1 1 | 4 | | 0.703413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.021329 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.021282 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.029243 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.021329 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.029243 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.021283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0302 % / 81.3760 %
|
||
|
||
||T1||/||T2|| : 0.4779
|
||
|
||
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 | 6 | | 0.091449 |
|
||
| 2 3 | 2 1 | 7 | | 0.290871 |
|
||
| 3 2 | 1 1 | 4 | | -0.091448 |
|
||
| 3 2 | 2 1 | 5 | | -0.290872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.520257 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.368521 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.520257 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.368523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.086241
|
||
|
||
|
||
Printed all double excitations greater than 0.180451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4384373542 11.9304872983
|
||
2 0.6501014256 17.6901596683
|
||
3 0.8297699178 22.5791880378
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.826689281216048
|
||
@@ 5 2 -108.615025209825561
|
||
@@ 5 3 -108.435356717704636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1653 %
|
||
|
||
Double Excitation Contribution : 1.8347 %
|
||
|
||
||T1||/||T2|| : 7.3147
|
||
|
||
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 | 19 | | 0.696017 |
|
||
| 7 3 | 1 1 | 22 | | -0.696017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030900 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032420 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032420 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.030900 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.030132 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035357 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.030132 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.035357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.198157
|
||
|
||
Printed all double excitations greater than 0.027090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8942 %
|
||
|
||
Double Excitation Contribution : 2.1058 %
|
||
|
||
||T1||/||T2|| : 6.8182
|
||
|
||
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 | 19 | | 0.674038 |
|
||
| 7 3 | 1 1 | 22 | | 0.674038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030996 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032361 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.032361 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030996 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.033631 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035164 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.033631 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.035164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
Printed all double excitations greater than 0.029023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4288 %
|
||
|
||
Double Excitation Contribution : 4.5712 %
|
||
|
||
||T1||/||T2|| : 4.5691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.970833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.058561 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.056452 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093173 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195375
|
||
|
||
Printed all double excitations greater than 0.042761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3333092886 9.0698071123
|
||
2 0.3780559897 10.2874267875
|
||
3 0.7834554510 21.3189072874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.931817346877168
|
||
@@ 5 2 -108.887070645798048
|
||
@@ 5 3 -108.481671184498751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1273 % / 0.2681 %
|
||
|
||
||T1||/||T2|| : 15.8717
|
||
|
||
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 | 19 | | 0.695423 |
|
||
| 7 3 | 1 1 | 22 | | 0.695423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005161 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005300 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005161 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005300 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.002898 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.002898 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003476 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003476 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003868 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003155 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004330 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011609 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004548 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009938 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004751 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002730 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005271 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002843 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003021 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003108 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003092 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004740 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006657 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003317 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003178 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003868 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003155 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004330 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002730 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003108 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003092 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004740 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006657 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010710 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003423 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009938 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003356 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003178 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003317 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010141 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004751 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011609 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004548 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005271 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002843 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003021 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004808 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004018 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004808 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004018 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002866 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009064 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003041 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009064 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004463 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003362 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002890 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003650 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003918 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004634 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005218 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005218 |
|
||
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002645 |
|
||
| 6 1 1 2 | 1 4 2 1 | 4 10 | (+) 1238 | -0.002551 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.003144 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006261 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002667 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003328 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003548 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004526 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003943 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007219 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002876 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.002882 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002880 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008706 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008706 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002995 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002828 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002880 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007974 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003809 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009064 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002866 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009064 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003041 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004463 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003362 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002890 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005218 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003650 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003918 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004634 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005218 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002880 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002645 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 11 | (+) 1616 | -0.002551 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003144 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006261 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003943 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007219 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003548 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004526 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002882 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003328 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008706 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002876 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002667 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002880 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007974 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008706 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002995 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002828 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003809 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003155 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003155 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003423 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010710 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003356 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199604
|
||
|
||
|
||
Printed all double excitations greater than 0.002515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1035 % / 0.3126 %
|
||
|
||
||T1||/||T2|| : 15.4711
|
||
|
||
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 | 19 | | -0.697878 |
|
||
| 7 3 | 1 1 | 22 | | 0.697878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004957 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005524 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004957 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005524 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003524 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003524 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003946 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003440 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.002771 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004412 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011806 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.004599 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.003397 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011955 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003028 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002871 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004978 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003147 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003052 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003181 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003209 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004988 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006620 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003400 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.012583 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003817 |
|
||
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.002617 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003946 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003440 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.002771 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004412 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002871 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003181 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003209 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004988 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006620 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.012583 |
|
||
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.002617 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009460 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.003397 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003449 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003817 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003400 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005840 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011955 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011806 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004599 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003028 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004978 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003147 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003052 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004635 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.003993 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004635 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003993 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002985 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009114 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003142 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004056 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004672 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003501 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002914 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003705 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003987 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004700 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005047 |
|
||
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.002632 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003139 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006369 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.002680 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004555 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003901 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.002622 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003533 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003379 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004943 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003912 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008128 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003222 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002748 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002714 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003793 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008415 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.003063 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.002843 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002929 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003913 |
|
||
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002687 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003759 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004056 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002985 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009114 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003142 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004672 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003501 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002914 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003705 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003987 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004700 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005047 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002929 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002632 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004555 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003139 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006369 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003901 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.002622 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003913 |
|
||
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002687 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003912 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008128 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003379 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004943 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002748 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003533 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003222 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002680 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002714 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003793 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008415 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003063 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002843 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003759 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004511 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004808 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002782 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004156 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004652 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004511 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004808 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002782 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009460 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003449 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005840 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004156 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.002580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4210 % / 0.8792 %
|
||
|
||
||T1||/||T2|| : 8.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.975775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043316 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043316 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.030473 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.030473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3777306476 10.2785737803
|
||
2 0.9162923459 24.9335830724
|
||
3 1.1107421603 30.2248316835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.887395987835291
|
||
@@ 6 2 -108.348834289575990
|
||
@@ 6 3 -108.154384475108571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8357 %
|
||
|
||
Double Excitation Contribution : 4.1643 %
|
||
|
||
||T1||/||T2|| : 4.7972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.970507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.058052 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114360 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.091483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195791
|
||
|
||
Printed all double excitations greater than 0.040813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1197 %
|
||
|
||
Double Excitation Contribution : 2.8803 %
|
||
|
||
||T1||/||T2|| : 5.8068
|
||
|
||
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 | 10 | | 0.978937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | 0.034890 |
|
||
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.047480 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.042093 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.038748 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.039333 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.038027 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.057655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
Printed all double excitations greater than 0.033943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8321 %
|
||
|
||
Double Excitation Contribution : 8.1679 %
|
||
|
||
||T1||/||T2|| : 3.3531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.744247 |
|
||
| 6 1 | 1 2 | 4 | | 0.571679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.076487 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.154858 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.069759 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.096437 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.191658
|
||
|
||
Printed all double excitations greater than 0.057159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3244378182 8.8284021228
|
||
2 0.8840900815 24.0573148838
|
||
3 1.0940927596 29.7717784430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.940688817274420
|
||
@@ 6 2 -108.381036553960485
|
||
@@ 6 3 -108.171033875849872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3072 % / 0.7217 %
|
||
|
||
||T1||/||T2|| : 9.8078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.985646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032707 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.044338 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1916 % / 0.5585 %
|
||
|
||
||T1||/||T2|| : 11.5029
|
||
|
||
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 | 10 | | 0.968224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.019149 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.018243 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.021346 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.017817 |
|
||
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.018377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2903 % / 1.2599 %
|
||
|
||
||T1||/||T2|| : 7.9692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.285717 |
|
||
| 6 1 | 1 2 | 4 | | 0.884609 |
|
||
| 6 1 | 2 3 | 8 | | -0.203914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | -0.031239 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046301 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.040819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3777306476 10.2785737803
|
||
2 0.9162923459 24.9335830724
|
||
3 1.1107421603 30.2248316835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.887395987835291
|
||
@@ 7 2 -108.348834289575990
|
||
@@ 7 3 -108.154384475108586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8357 %
|
||
|
||
Double Excitation Contribution : 4.1643 %
|
||
|
||
||T1||/||T2|| : 4.7972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.970507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.058052 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114360 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.091483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195791
|
||
|
||
Printed all double excitations greater than 0.040813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1197 %
|
||
|
||
Double Excitation Contribution : 2.8803 %
|
||
|
||
||T1||/||T2|| : 5.8068
|
||
|
||
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 | 11 | | 0.978937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | 0.034890 |
|
||
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.047480 |
|
||
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.042093 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.038748 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.038027 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.039333 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.057655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
Printed all double excitations greater than 0.033943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8321 %
|
||
|
||
Double Excitation Contribution : 8.1679 %
|
||
|
||
||T1||/||T2|| : 3.3531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.744247 |
|
||
| 7 1 | 1 2 | 4 | | 0.571679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.076487 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.154858 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.069759 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.096437 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.191658
|
||
|
||
Printed all double excitations greater than 0.057159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3244378182 8.8284021228
|
||
2 0.8840900815 24.0573148838
|
||
3 1.0940927596 29.7717784430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.940688817274435
|
||
@@ 7 2 -108.381036553960485
|
||
@@ 7 3 -108.171033875849872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3072 % / 0.7217 %
|
||
|
||
||T1||/||T2|| : 9.8078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.985646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032707 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032617 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.044338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1916 % / 0.5585 %
|
||
|
||
||T1||/||T2|| : 11.5029
|
||
|
||
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 | 11 | | 0.968224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.019149 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.018243 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.018377 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.017817 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.021346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2903 % / 1.2599 %
|
||
|
||
||T1||/||T2|| : 7.9692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.285717 |
|
||
| 7 1 | 1 2 | 4 | | 0.884609 |
|
||
| 7 1 | 2 3 | 8 | | -0.203914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | -0.031239 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046301 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.040819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4186680775 11.3925379134
|
||
2 0.4384372526 11.9304845319
|
||
3 1.2595544400 34.2742197994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.846458557954421
|
||
@@ 8 2 -108.826689382876424
|
||
@@ 8 3 -108.005572195485655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5493 %
|
||
|
||
Double Excitation Contribution : 1.4507 %
|
||
|
||
||T1||/||T2|| : 8.2420
|
||
|
||
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 | 7 | | 0.696208 |
|
||
| 7 2 | 1 1 | 4 | | -0.696201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006998 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006998 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.004947 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.004947 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009805 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011130 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009804 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011130 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009677 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005071 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015716 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.016383 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013062 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020551 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009375 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.012658 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007229 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.011933 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008018 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007229 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009676 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005071 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013059 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020553 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015718 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.016382 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009376 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.011934 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008018 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.012657 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009283 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008033 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009282 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008032 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.019020 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005388 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019020 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009782 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.006009 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.010893 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007538 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008157 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.005024 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009714 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010892 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009090 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007841 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.005129 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.005129 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.005841 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005364 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009090 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007841 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.017886 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.005137 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005364 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.017886 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.005841 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007744 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005388 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019020 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.019019 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009779 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.006009 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007538 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008156 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.005024 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009713 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010893 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.010893 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.005841 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009090 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007841 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007841 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005363 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009090 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.005138 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.017886 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.005129 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.005129 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.005841 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005364 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.017886 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007743 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009677 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006428 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006923 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009375 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006570 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009159 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013469 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005071 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006291 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005798 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016176 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010221 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006320 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006253 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009085 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011093 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016900 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.005001 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005071 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006429 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006923 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009087 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009676 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011092 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009162 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006294 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005798 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016900 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010221 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006320 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006253 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.005001 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009375 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016176 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006570 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.198544
|
||
|
||
Printed all double excitations greater than 0.004818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1653 %
|
||
|
||
Double Excitation Contribution : 1.8347 %
|
||
|
||
||T1||/||T2|| : 7.3146
|
||
|
||
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 | 7 | | 0.696016 |
|
||
| 7 2 | 1 1 | 4 | | 0.696017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.030130 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035362 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.030130 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.198157
|
||
|
||
Printed all double excitations greater than 0.027091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7709 %
|
||
|
||
Double Excitation Contribution : 5.2291 %
|
||
|
||
||T1||/||T2|| : 4.2572
|
||
|
||
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 | 8 | | 0.684042 |
|
||
| 7 2 | 2 1 | 5 | | 0.684098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.063008 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.075344 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.075349 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.063003 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.057737 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.048925 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.057735 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.048922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.194701
|
||
|
||
Printed all double excitations greater than 0.045734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3780565059 10.2874408342
|
||
2 0.4154817925 11.3058346872
|
||
3 1.2444145123 33.8622414119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.887070129592644
|
||
@@ 8 2 -108.849644842985839
|
||
@@ 8 3 -108.020712123112048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1035 % / 0.3125 %
|
||
|
||
||T1||/||T2|| : 15.4716
|
||
|
||
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 | 7 | | 0.697870 |
|
||
| 7 2 | 1 1 | 4 | | 0.697886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003524 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003524 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004957 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005525 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004957 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005525 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003441 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.007015 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007520 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008189 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009033 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004443 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003344 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006153 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003874 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003344 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003442 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009459 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008191 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005840 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009033 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.007013 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007520 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006154 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003450 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003874 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004443 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004635 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003994 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004634 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003994 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009114 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002984 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004055 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003142 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004671 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003500 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002914 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005047 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003705 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003988 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004699 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.002632 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | -0.003139 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.006370 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002680 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.002622 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002929 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003915 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.002687 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004555 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003901 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.003533 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004157 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003378 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004942 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003912 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.008129 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003222 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002748 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008415 |
|
||
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003063 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002843 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002714 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003793 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003760 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002984 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004056 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003142 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009114 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004668 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003501 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002914 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003705 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003988 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004700 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005047 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002714 |
|
||
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.002632 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004555 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | -0.003139 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.006369 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003901 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003793 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003912 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.008128 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003378 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004943 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002747 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008415 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003222 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002680 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.002622 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.003533 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002929 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.002687 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003914 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004156 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002843 |
|
||
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003063 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003759 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004511 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004809 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.002969 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003403 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004652 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003180 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003208 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.002771 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.004412 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004987 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006619 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002782 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003027 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002871 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006245 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004977 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003147 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003053 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003945 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005435 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003954 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008322 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002781 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003945 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009459 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.002971 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005840 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003402 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005437 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004510 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004808 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003953 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.002771 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.004412 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003027 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002870 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008321 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003450 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004978 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003147 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003052 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004652 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006245 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003180 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003208 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004987 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.002580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1286 % / 0.4409 %
|
||
|
||
||T1||/||T2|| : 13.2144
|
||
|
||
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 | 7 | | 0.699248 |
|
||
| 7 2 | 1 1 | 4 | | -0.699204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017332 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.015092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2032 % / 1.0676 %
|
||
|
||
||T1||/||T2|| : 8.8144
|
||
|
||
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 | 8 | | 0.695373 |
|
||
| 7 2 | 2 1 | 5 | | 0.695356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.026319 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.032471 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.032471 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.026319 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.023031 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.023035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022546
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2651266354575199
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2564222674755996
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2637107902214098
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2650998117608765
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2655172230200122
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2655750051807644
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2655792239272330
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2655807376613808
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2655806869746300
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2655806629804971
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2655806499430327
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2655806491878110
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.265580649188
|
||
Final 2-norm of the CC vector function: 9.87729620D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
|
||
Total RSTAR energy: -109.2651266355
|
||
|
||
Total CCSD energy: -109.2655806492
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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 0.8122365957 22.1020820760
|
||
2 0.8574340947 23.3319685865
|
||
3 0.9497204982 25.8432093688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.453344053449811
|
||
@@ 1 2 -108.408146554454163
|
||
@@ 1 3 -108.315860150981493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9284 %
|
||
|
||
Double Excitation Contribution : 98.0716 %
|
||
|
||
||T1||/||T2|| : 0.1402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.030287 |
|
||
| 2 2 | 1 1 | 16 | | 0.069833 |
|
||
| 3 3 | 1 1 | 18 | | 0.069833 |
|
||
| 5 5 | 1 2 | 26 | | -0.081992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.373175 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.373174 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.769154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.027773
|
||
|
||
Printed all double excitations greater than 0.198062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4156 %
|
||
|
||
Double Excitation Contribution : 92.5844 %
|
||
|
||
||T1||/||T2|| : 0.2830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.095163 |
|
||
| 5 5 | 1 2 | 26 | | -0.248405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.282319 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.282315 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.589379 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.589373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.054463
|
||
|
||
Printed all double excitations greater than 0.192442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3677 %
|
||
|
||
Double Excitation Contribution : 11.6323 %
|
||
|
||
||T1||/||T2|| : 2.7562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.198251 |
|
||
| 3 3 | 1 1 | 18 | | -0.198259 |
|
||
| 5 5 | 1 2 | 26 | | 0.879432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.116436 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.116437 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.090877 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.086022 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.090879 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.086023 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.092498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.188008
|
||
|
||
Printed all double excitations greater than 0.068212
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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 0.8140182882 22.1505643951
|
||
2 0.8787644560 23.9123972432
|
||
3 0.9627460799 26.1976534766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.451562360952693
|
||
@@ 1 2 -108.386816193154033
|
||
@@ 1 3 -108.302834569294120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0625 % / 99.2435 %
|
||
|
||
||T1||/||T2|| : 0.0836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.057404 |
|
||
| 3 3 | 1 1 | 18 | | 0.057406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.967484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.016662
|
||
|
||
|
||
Printed all double excitations greater than 0.199305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1614 % / 1.3538 %
|
||
|
||
||T1||/||T2|| : 8.0622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.346481 |
|
||
| 1 1 | 2 3 | 12 | | 0.349865 |
|
||
| 5 5 | 1 2 | 26 | | 0.841002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040546 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040547 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.043686 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.043685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4392 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6079 % / 0.9529 %
|
||
|
||
||T1||/||T2|| : 6.1685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.745168 |
|
||
| 1 1 | 2 3 | 12 | | 0.408571 |
|
||
| 2 2 | 1 1 | 16 | | 0.342988 |
|
||
| 3 3 | 1 1 | 18 | | 0.342989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.110217 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037516 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197423
|
||
|
||
|
||
Printed all double excitations greater than 0.032005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.5269946865 14.3402548900
|
||
2 0.8741861186 23.7878143453
|
||
3 0.9384050354 25.5352999641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.738585962721999
|
||
@@ 2 2 -108.391394530548112
|
||
@@ 2 3 -108.327175613740479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3832 %
|
||
|
||
Double Excitation Contribution : 13.6168 %
|
||
|
||
||T1||/||T2|| : 2.5187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.921059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.261684 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.144038 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.115782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.185885
|
||
|
||
Printed all double excitations greater than 0.073802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6311 %
|
||
|
||
Double Excitation Contribution : 91.3689 %
|
||
|
||
||T1||/||T2|| : 0.3074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.136339 |
|
||
| 6 5 | 1 2 | 16 | | 0.253843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.598202 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.671975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.058758
|
||
|
||
Printed all double excitations greater than 0.191174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8377 %
|
||
|
||
Double Excitation Contribution : 96.1623 %
|
||
|
||
||T1||/||T2|| : 0.1998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.071100 |
|
||
| 2 1 | 1 3 | 5 | | -0.162041 |
|
||
| 6 5 | 1 2 | 16 | | 0.075759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.425248 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.200835 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.810875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.039180
|
||
|
||
Printed all double excitations greater than 0.196125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.4337935819 11.8041238255
|
||
2 0.7925045276 21.5651451882
|
||
3 0.8670953121 23.5948636838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.831787067264969
|
||
@@ 2 2 -108.473076121605558
|
||
@@ 2 3 -108.398485337103267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2316 % / 1.6395 %
|
||
|
||
||T1||/||T2|| : 7.2418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.980540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.042426 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.034909 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077262 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.028544 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.038649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4860 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9620 % / 79.5520 %
|
||
|
||
||T1||/||T2|| : 0.1901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.164221 |
|
||
| 2 1 | 2 3 | 6 | | 0.043909 |
|
||
| 6 5 | 1 2 | 16 | | -0.045185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.577209 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.399070 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.636409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.037342
|
||
|
||
|
||
Printed all double excitations greater than 0.196483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1542 %
|
||
|
||
Double Excitation Contribution (+/-): 37.8374 % / 59.0085 %
|
||
|
||
||T1||/||T2|| : 0.1805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.038180 |
|
||
| 6 5 | 1 2 | 16 | | 0.168204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.596607 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.571133 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.471348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.035520
|
||
|
||
|
||
Printed all double excitations greater than 0.196821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.5269946865 14.3402548900
|
||
2 0.8741861186 23.7878143453
|
||
3 0.9384050354 25.5352999641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.738585962721999
|
||
@@ 3 2 -108.391394530548112
|
||
@@ 3 3 -108.327175613740479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3832 %
|
||
|
||
Double Excitation Contribution : 13.6168 %
|
||
|
||
||T1||/||T2|| : 2.5187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.921059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.144038 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.261684 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.115782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.185885
|
||
|
||
Printed all double excitations greater than 0.073802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6311 %
|
||
|
||
Double Excitation Contribution : 91.3689 %
|
||
|
||
||T1||/||T2|| : 0.3074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.136339 |
|
||
| 7 5 | 1 2 | 16 | | 0.253843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.598202 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.671975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.058758
|
||
|
||
Printed all double excitations greater than 0.191174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8377 %
|
||
|
||
Double Excitation Contribution : 96.1623 %
|
||
|
||
||T1||/||T2|| : 0.1998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.071100 |
|
||
| 3 1 | 1 3 | 5 | | -0.162041 |
|
||
| 7 5 | 1 2 | 16 | | 0.075759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.200835 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.425248 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.810875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.039180
|
||
|
||
Printed all double excitations greater than 0.196125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.4337935819 11.8041238255
|
||
2 0.7925045276 21.5651451882
|
||
3 0.8670953121 23.5948636838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.831787067264969
|
||
@@ 3 2 -108.473076121605558
|
||
@@ 3 3 -108.398485337103267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2316 % / 1.6395 %
|
||
|
||
||T1||/||T2|| : 7.2418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.980540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077262 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.042426 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.028544 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.034909 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.038649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4860 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9620 % / 79.5520 %
|
||
|
||
||T1||/||T2|| : 0.1901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.164221 |
|
||
| 3 1 | 2 3 | 6 | | 0.043909 |
|
||
| 7 5 | 1 2 | 16 | | -0.045185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.577209 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.399070 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.636409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.037342
|
||
|
||
|
||
Printed all double excitations greater than 0.196483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1542 %
|
||
|
||
Double Excitation Contribution (+/-): 37.8374 % / 59.0085 %
|
||
|
||
||T1||/||T2|| : 0.1805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.038180 |
|
||
| 7 5 | 1 2 | 16 | | 0.168204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.571133 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.596607 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.471348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.035520
|
||
|
||
|
||
Printed all double excitations greater than 0.196821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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 0.8375490112 22.7908679371
|
||
2 0.8852753799 24.0895684939
|
||
3 0.9631098456 26.2075520458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.428031638036543
|
||
@@ 4 2 -108.380305269295874
|
||
@@ 4 3 -108.302470803559032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2962 %
|
||
|
||
Double Excitation Contribution : 99.7038 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.047827 |
|
||
| 8 5 | 1 2 | 9 | | -0.024888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.415354 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.887553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.010885
|
||
|
||
Printed all double excitations greater than 0.199704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.488171 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.488170 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.488169 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.488170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1460 %
|
||
|
||
Double Excitation Contribution : 79.8540 %
|
||
|
||
||T1||/||T2|| : 0.5023
|
||
|
||
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 | 6 | | -0.312596 |
|
||
| 3 2 | 1 1 | 4 | | -0.312596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.577407 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.179802 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.577407 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.179802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.089769
|
||
|
||
Printed all double excitations greater than 0.178722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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 0.8081951004 21.9921073940
|
||
2 0.8140182406 22.1505630999
|
||
3 0.8718295380 23.7236885237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.457385548774468
|
||
@@ 4 2 -108.451562408550004
|
||
@@ 4 3 -108.393751111203173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5871 % / 99.4124 %
|
||
|
||
||T1||/||T2|| : 0.0022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 7 | | -0.001519 |
|
||
| 3 2 | 2 1 | 5 | | 0.001519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.407558 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.887914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.000432
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0625 % / 99.2432 %
|
||
|
||
||T1||/||T2|| : 0.0836
|
||
|
||
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 | 6 | | -0.057415 |
|
||
| 3 2 | 1 1 | 4 | | -0.057415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500328 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.467153 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500328 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.467153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.016665
|
||
|
||
|
||
Printed all double excitations greater than 0.199305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1775 % / 96.9912 %
|
||
|
||
||T1||/||T2|| : 0.1707
|
||
|
||
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 | 6 | | 0.115559 |
|
||
| 3 2 | 1 1 | 4 | | -0.115559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.513459 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.439905 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.513459 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.439905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.033653
|
||
|
||
|
||
Printed all double excitations greater than 0.197148
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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 0.4273656712 11.6292114775
|
||
2 0.6520999140 17.7445413023
|
||
3 0.8326179242 22.6566862367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.838214977974985
|
||
@@ 5 2 -108.613480735217195
|
||
@@ 5 3 -108.432962724944929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7978 %
|
||
|
||
Double Excitation Contribution : 3.2022 %
|
||
|
||
||T1||/||T2|| : 5.4980
|
||
|
||
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 | 19 | | 0.690762 |
|
||
| 7 3 | 1 1 | 22 | | -0.690762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.039076 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038205 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038205 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.039076 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043142 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063525 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.043142 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.063525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196772
|
||
|
||
Printed all double excitations greater than 0.035789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0752 %
|
||
|
||
Double Excitation Contribution : 2.9248 %
|
||
|
||
||T1||/||T2|| : 5.7611
|
||
|
||
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 | 19 | | 0.668478 |
|
||
| 7 3 | 1 1 | 22 | | 0.668478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047018 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.052696 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047018 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.197053
|
||
|
||
Printed all double excitations greater than 0.034204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0218 %
|
||
|
||
Double Excitation Contribution : 5.9782 %
|
||
|
||
||T1||/||T2|| : 3.9658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.961263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.077245 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.055424 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089221 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089221 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.051683 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.050560 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051683 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.050560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.193930
|
||
|
||
Printed all double excitations greater than 0.048901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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 0.3187285748 8.6730457062
|
||
2 0.3687416289 10.0339701394
|
||
3 0.7788051788 21.1923669461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.946852074437729
|
||
@@ 5 2 -108.896839020243959
|
||
@@ 5 3 -108.486775470350409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.3573 %
|
||
|
||
||T1||/||T2|| : 14.3121
|
||
|
||
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 | 19 | | 0.694842 |
|
||
| 7 3 | 1 1 | 22 | | 0.694842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005368 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005438 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005368 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005438 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003408 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003408 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003784 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003784 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003703 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003135 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004366 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002790 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009549 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007414 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002997 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006147 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003731 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003384 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003033 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003189 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005493 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008033 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002834 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003703 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003135 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004366 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003033 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003189 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005493 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008033 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010679 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002790 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003780 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007414 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003095 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002834 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010392 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009549 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002997 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006147 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003731 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003384 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005411 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004341 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005411 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004341 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003222 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010865 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003607 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010865 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005440 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003071 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003334 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004011 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003542 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003869 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004017 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004545 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005441 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007081 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003210 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007081 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006129 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002992 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004845 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004076 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005470 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003184 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011919 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003457 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004194 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003194 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003231 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010846 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010846 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003231 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007953 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005069 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010865 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003222 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010865 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003607 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005440 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003071 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003334 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004011 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007081 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003542 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004017 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004545 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005441 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003869 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007081 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003210 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002992 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003231 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006129 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011919 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004076 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005470 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003194 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004845 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003184 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010846 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003457 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004194 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003231 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007953 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010846 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005069 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003135 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003135 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003780 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010679 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003095 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.002788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0845 % / 0.4363 %
|
||
|
||
||T1||/||T2|| : 13.8211
|
||
|
||
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 | 19 | | -0.697245 |
|
||
| 7 3 | 1 1 | 22 | | 0.697245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005222 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005514 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005222 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005514 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.003064 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003064 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.004067 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.004067 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004182 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003392 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005013 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.009289 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006198 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013728 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003261 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003653 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002944 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005791 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003984 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003480 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003183 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003039 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005299 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008000 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013992 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003914 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.002929 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004182 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003392 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005013 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002944 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003183 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003039 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005299 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008000 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.002939 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013992 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.002929 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005732 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.006198 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003914 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003783 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013728 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009289 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003261 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003653 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005791 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003984 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003480 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005267 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004204 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005267 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004204 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003216 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011084 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003668 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004128 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005354 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003247 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003654 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004089 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003464 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004037 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004134 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004628 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005414 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006975 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003232 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005998 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.002979 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005539 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004622 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003211 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004991 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003691 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005733 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003137 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.002999 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012491 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003479 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004271 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002954 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003086 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003773 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010638 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003436 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.004988 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004128 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003216 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011084 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003668 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005354 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003247 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003654 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004089 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003464 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004134 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004628 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005414 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004037 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006975 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003232 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002979 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003436 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005539 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005998 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004622 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003211 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002999 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012491 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003691 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005733 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002954 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004991 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003137 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003479 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004271 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003086 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003773 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010638 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004988 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004686 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006434 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003133 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004043 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004134 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006799 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003428 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004686 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006434 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003133 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004043 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005732 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.002939 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003428 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003783 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004134 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2628 % / 2.2445 %
|
||
|
||
||T1||/||T2|| : 6.2356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.966073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042950 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042950 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.071230 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.071230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197477
|
||
|
||
|
||
Printed all double excitations greater than 0.031669
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.3756960390 10.2232092644
|
||
2 0.8977174192 24.4281336067
|
||
3 0.9612433523 26.1567621785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.889884610150020
|
||
@@ 6 2 -108.367863229954935
|
||
@@ 6 3 -108.304337296894630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2684 %
|
||
|
||
Double Excitation Contribution : 5.7316 %
|
||
|
||
||T1||/||T2|| : 4.0555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.962478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054110 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.151417 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094426 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.194184
|
||
|
||
Printed all double excitations greater than 0.047881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0038 %
|
||
|
||
Double Excitation Contribution : 8.9962 %
|
||
|
||
||T1||/||T2|| : 3.1805
|
||
|
||
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 | 10 | | 0.933413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174968 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.076486 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.099410 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.190792
|
||
|
||
Printed all double excitations greater than 0.059987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.4418 %
|
||
|
||
Double Excitation Contribution : 59.5582 %
|
||
|
||
||T1||/||T2|| : 0.8240
|
||
|
||
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 | 10 | | -0.256906 |
|
||
| 6 1 | 1 2 | 4 | | 0.547793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.546697 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.177050 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.456705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.127188
|
||
|
||
Printed all double excitations greater than 0.154348
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.3215987008 8.7511458095
|
||
2 0.8680993489 23.6221849156
|
||
3 0.9123940350 24.8275046364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.943981948367096
|
||
@@ 6 2 -108.397481300278272
|
||
@@ 6 3 -108.353186614219169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2284 % / 0.9654 %
|
||
|
||
||T1||/||T2|| : 9.0976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.984225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032511 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054268 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029650 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 2.0257 %
|
||
|
||
||T1||/||T2|| : 6.5467
|
||
|
||
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 | 10 | | 0.962203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.082662 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.060720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197707
|
||
|
||
|
||
Printed all double excitations greater than 0.030199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.6111 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0637 % / 62.3252 %
|
||
|
||
||T1||/||T2|| : 0.6022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.148571 |
|
||
| 5 2 | 1 1 | 10 | | -0.150735 |
|
||
| 6 1 | 1 2 | 4 | | 0.455188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.449117 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.321387 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.604798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.103172
|
||
|
||
|
||
Printed all double excitations greater than 0.171335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.3756960390 10.2232092644
|
||
2 0.8977174192 24.4281336067
|
||
3 0.9612433523 26.1567621785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.889884610150020
|
||
@@ 7 2 -108.367863229954935
|
||
@@ 7 3 -108.304337296894630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2684 %
|
||
|
||
Double Excitation Contribution : 5.7316 %
|
||
|
||
||T1||/||T2|| : 4.0555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.962478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054110 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.151417 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094426 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.194184
|
||
|
||
Printed all double excitations greater than 0.047881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0038 %
|
||
|
||
Double Excitation Contribution : 8.9962 %
|
||
|
||
||T1||/||T2|| : 3.1805
|
||
|
||
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 | 11 | | 0.933413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174968 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.076486 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064473 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.099410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.190792
|
||
|
||
Printed all double excitations greater than 0.059987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.4418 %
|
||
|
||
Double Excitation Contribution : 59.5582 %
|
||
|
||
||T1||/||T2|| : 0.8240
|
||
|
||
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 | 11 | | -0.256906 |
|
||
| 7 1 | 1 2 | 4 | | 0.547793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.546697 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.177050 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.456705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.127188
|
||
|
||
Printed all double excitations greater than 0.154348
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.3215987008 8.7511458095
|
||
2 0.8680993489 23.6221849156
|
||
3 0.9123940350 24.8275046364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.943981948367096
|
||
@@ 7 2 -108.397481300278272
|
||
@@ 7 3 -108.353186614219169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2284 % / 0.9654 %
|
||
|
||
||T1||/||T2|| : 9.0976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.984225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032511 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029650 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054268 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 2.0257 %
|
||
|
||
||T1||/||T2|| : 6.5467
|
||
|
||
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 | 11 | | 0.962203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.082662 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.060720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197707
|
||
|
||
|
||
Printed all double excitations greater than 0.030199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.6111 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0637 % / 62.3252 %
|
||
|
||
||T1||/||T2|| : 0.6022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.148571 |
|
||
| 5 3 | 1 1 | 11 | | -0.150735 |
|
||
| 7 1 | 1 2 | 4 | | 0.455188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.449117 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.321387 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.604798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.103172
|
||
|
||
|
||
Printed all double excitations greater than 0.171335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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 0.4122014991 11.2165733630
|
||
2 0.4273655337 11.6292077347
|
||
3 1.0655227054 28.9943477217
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.853379150121469
|
||
@@ 8 2 -108.838215115520129
|
||
@@ 8 3 -108.200057943764151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9991 %
|
||
|
||
Double Excitation Contribution : 2.0009 %
|
||
|
||
||T1||/||T2|| : 6.9985
|
||
|
||
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 | 7 | | 0.693982 |
|
||
| 7 2 | 1 1 | 4 | | -0.693984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007556 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007556 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009962 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010629 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009962 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010629 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012447 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008162 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.018516 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.015562 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.014242 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021552 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013722 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015390 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006617 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013809 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007593 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006617 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012447 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008162 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.014243 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021552 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.018517 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.015562 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013722 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013809 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007593 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015390 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.010101 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008113 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.010101 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008113 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021584 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006352 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021583 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010289 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006573 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008175 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014020 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008138 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009491 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010519 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014020 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011122 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005721 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009414 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006365 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006365 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006517 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011122 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009414 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.021865 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006587 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021865 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006517 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010546 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006352 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021584 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021583 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010289 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006573 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008175 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008139 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009491 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010519 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014020 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014020 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006517 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011122 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005721 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009414 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009414 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011122 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006586 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021865 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006365 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006365 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006517 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.021865 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010546 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012447 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.012283 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013722 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.005983 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010625 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015759 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008162 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.007085 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005872 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018845 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011583 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007479 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007015 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018272 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006797 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020426 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008162 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.012283 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012447 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018273 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010625 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.007085 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005872 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020426 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011582 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007480 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007015 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006797 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013722 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018845 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.005983 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
Printed all double excitations greater than 0.005658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7978 %
|
||
|
||
Double Excitation Contribution : 3.2022 %
|
||
|
||
||T1||/||T2|| : 5.4980
|
||
|
||
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 | 7 | | 0.690761 |
|
||
| 7 2 | 1 1 | 4 | | 0.690762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043142 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.063528 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043142 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.063528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196772
|
||
|
||
Printed all double excitations greater than 0.035790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0215 %
|
||
|
||
Double Excitation Contribution : 99.9785 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
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 | 7 | | 0.009727 |
|
||
| 6 3 | 2 1 | 8 | | -0.003569 |
|
||
| 7 2 | 1 1 | 4 | | -0.009727 |
|
||
| 7 2 | 2 1 | 5 | | 0.003569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683905 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.002931
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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 0.3687416584 10.0339709401
|
||
2 0.4025592684 10.9541949187
|
||
3 0.8857140773 24.1015060582
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.896838990819305
|
||
@@ 8 2 -108.863021380824009
|
||
@@ 8 3 -108.379866571865392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0845 % / 0.4363 %
|
||
|
||
||T1||/||T2|| : 13.8211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.697244 |
|
||
| 7 2 | 1 1 | 4 | | 0.697246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004067 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004067 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003064 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003064 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005222 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005514 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005222 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005514 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003393 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006061 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006833 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009426 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008728 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004226 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003026 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007382 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003651 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003026 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003393 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005732 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009427 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003783 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008728 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006061 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006833 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.002939 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007382 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003651 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004227 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005268 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004204 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005268 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004204 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011084 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003216 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004128 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003668 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005353 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003248 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003654 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004089 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006976 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003464 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004134 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004628 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005414 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004036 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003231 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002979 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005998 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003211 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003436 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004142 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005539 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004622 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004991 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004134 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003691 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005733 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003137 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.002999 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012490 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003479 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004271 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002954 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010638 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003087 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003774 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004987 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003216 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004128 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003668 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011084 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005353 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003248 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003654 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004089 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003463 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004037 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004134 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004628 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005414 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003231 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006976 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003086 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005539 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005998 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004622 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002979 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003774 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003000 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012488 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003691 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005732 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002954 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003137 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010638 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003478 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004270 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003211 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004991 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003436 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004142 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004134 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004987 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004687 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006434 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005575 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006798 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003183 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003040 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005013 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005299 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008001 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003134 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004044 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003260 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002944 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006337 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005791 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003984 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003480 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004182 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003955 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006319 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003653 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010038 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003133 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004044 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004182 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005732 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003783 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005575 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003954 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004687 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006434 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006319 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005012 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003259 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002944 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.002939 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010038 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005791 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003984 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003480 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003653 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006798 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006337 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003183 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003040 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005299 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 0.7999 %
|
||
|
||
||T1||/||T2|| : 10.4549
|
||
|
||
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 | 7 | | 0.697652 |
|
||
| 7 2 | 1 1 | 4 | | -0.697652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021853 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.032106 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021853 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.032106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.019043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3647 % / 98.1599 %
|
||
|
||
||T1||/||T2|| : 0.1224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | -0.071445 |
|
||
| 8 1 | 1 3 | 3 | | 0.098083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689188 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.024293
|
||
|
||
|
||
Printed all double excitations greater than 0.198519
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2655806491878110
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2776326194575205
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2767538864876400
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2771430918634366
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2771631499233393
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2771661345590815
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2771687624386630
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2771694999234882
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2771696790177032
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2771696904288774
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2771696941368162
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.277169694137
|
||
Final 2-norm of the CC vector function: 8.54032727D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
|
||
Total RSTAR energy: -109.2655806492
|
||
|
||
Total CC3 energy: -109.2771696941
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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= 0.949720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7364714905 20.0404086888
|
||
2 0.7426976960 20.2098323579
|
||
3 0.7715408626 20.9946948472
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.540698203596094
|
||
@@ 1 2 -108.534471998130343
|
||
@@ 1 3 -108.505628831489105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8977 %
|
||
|
||
Double Excitation Contribution : 99.1023 %
|
||
|
||
||T1||/||T2|| : 0.0952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.030716 |
|
||
| 2 2 | 1 1 | 16 | | 0.052336 |
|
||
| 2 2 | 2 1 | 17 | | -0.020662 |
|
||
| 3 3 | 1 1 | 18 | | 0.052336 |
|
||
| 3 3 | 2 1 | 19 | | -0.020662 |
|
||
| 5 5 | 1 2 | 26 | | -0.039547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368884 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368884 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
Printed all single excitations greater than 0.018949
|
||
|
||
Printed all double excitations greater than 0.199100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4020 %
|
||
|
||
Double Excitation Contribution : 99.5980 %
|
||
|
||
||T1||/||T2|| : 0.0635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.056824 |
|
||
| 5 5 | 4 2 | 29 | | -0.026785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.247352 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.247360 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.633750 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.633769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.012681
|
||
|
||
Printed all double excitations greater than 0.199598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9283 %
|
||
|
||
Double Excitation Contribution : 98.0717 %
|
||
|
||
||T1||/||T2|| : 0.1402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.060968 |
|
||
| 5 5 | 1 2 | 26 | | -0.119015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249744 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249744 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.619636 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.619637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.027772
|
||
|
||
Printed all double excitations greater than 0.198062
|
||
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= 0.771541
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.740535 20.150995
|
||
2 0.748308 20.362499
|
||
3 0.776683 21.134624
|
||
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= 0.776683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.740430 20.148134
|
||
2 0.748156 20.358350
|
||
3 0.776543 21.130805
|
||
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= 0.776543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.740433 20.148211
|
||
2 0.748160 20.358459
|
||
3 0.776546 21.130904
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.500623239746588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9285 %
|
||
|
||
Double Excitation Contribution : 99.0715 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.030367 |
|
||
| 2 2 | 1 1 | 16 | | 0.053028 |
|
||
| 2 2 | 2 1 | 17 | | -0.020789 |
|
||
| 3 3 | 1 1 | 18 | | 0.053028 |
|
||
| 3 3 | 2 1 | 19 | | -0.020789 |
|
||
| 5 5 | 1 2 | 26 | | -0.041465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368927 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368927 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.019272
|
||
|
||
Printed all double excitations greater than 0.199069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4105 %
|
||
|
||
Double Excitation Contribution : 99.5895 %
|
||
|
||
||T1||/||T2|| : 0.0642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.057242 |
|
||
| 5 5 | 4 2 | 29 | | -0.027406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.251998 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.251998 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.631998 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.631998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.012815
|
||
|
||
Printed all double excitations greater than 0.199589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0890 %
|
||
|
||
Double Excitation Contribution : 97.9110 %
|
||
|
||
||T1||/||T2|| : 0.1461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.063406 |
|
||
| 5 5 | 1 2 | 26 | | -0.124107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.254047 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.254047 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.618832 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.618832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.028907
|
||
|
||
Printed all double excitations greater than 0.197900
|
||
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= 0.748160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741037 20.164633
|
||
2 0.748990 20.381055
|
||
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= 0.748990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741020 20.164187
|
||
2 0.748967 20.380421
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.528202963748484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9328 %
|
||
|
||
Double Excitation Contribution : 99.0672 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.030339 |
|
||
| 2 2 | 1 1 | 16 | | 0.053122 |
|
||
| 2 2 | 2 1 | 17 | | -0.020799 |
|
||
| 3 3 | 1 1 | 18 | | 0.053122 |
|
||
| 3 3 | 2 1 | 19 | | -0.020799 |
|
||
| 5 5 | 1 2 | 26 | | -0.041714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368895 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368895 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.779050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.019316
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4119 %
|
||
|
||
Double Excitation Contribution : 99.5881 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.057314 |
|
||
| 5 5 | 4 2 | 29 | | -0.027486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252590 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.252590 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.631762 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.631762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.012835
|
||
|
||
Printed all double excitations greater than 0.199588
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.741020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741186 20.168704
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.741186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741183 20.168615
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.535986697129360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9331 %
|
||
|
||
Double Excitation Contribution : 99.0669 %
|
||
|
||
||T1||/||T2|| : 0.0971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.030341 |
|
||
| 2 2 | 1 1 | 16 | | 0.053131 |
|
||
| 2 2 | 2 1 | 17 | | -0.020807 |
|
||
| 3 3 | 1 1 | 18 | | 0.053131 |
|
||
| 3 3 | 2 1 | 19 | | -0.020807 |
|
||
| 5 5 | 1 2 | 26 | | -0.041724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368909 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368909 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.779033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.019319
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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= 0.962746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7411410641 20.1674742490
|
||
2 0.8754742319 23.8228656901
|
||
3 0.9122731713 24.8242157696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.536028630038345
|
||
@@ 1 2 -108.401695462238919
|
||
@@ 1 3 -108.364896522804116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0614 % / 99.5541 %
|
||
|
||
||T1||/||T2|| : 0.0621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.042145 |
|
||
| 3 3 | 1 1 | 18 | | 0.042145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.012402
|
||
|
||
|
||
Printed all double excitations greater than 0.199615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2789 % / 1.8577 %
|
||
|
||
||T1||/||T2|| : 6.7678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.347750 |
|
||
| 1 1 | 2 3 | 12 | | 0.348992 |
|
||
| 5 5 | 1 2 | 26 | | 0.835519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049632 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049632 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.033010 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055915 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.8454 %
|
||
|
||
Double Excitation Contribution (+/-): 74.5894 % / 2.5652 %
|
||
|
||
||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 1 | 1 3 | 11 | | -0.144791 |
|
||
| 2 2 | 1 1 | 16 | | -0.290154 |
|
||
| 3 3 | 1 1 | 18 | | -0.290154 |
|
||
| 5 5 | 1 2 | 26 | | 0.167038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.845171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.095594
|
||
|
||
|
||
Printed all double excitations greater than 0.175675
|
||
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= 0.912273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.742275 20.198340
|
||
2 0.875559 23.825183
|
||
3 0.913617 24.860782
|
||
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= 0.913617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.742246 20.197532
|
||
2 0.875559 23.825185
|
||
3 0.913585 24.859907
|
||
|
||
Converged root to diff. 0.000032 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.363584889833461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0614 % / 99.5508 %
|
||
|
||
||T1||/||T2|| : 0.0624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.042338 |
|
||
| 3 3 | 1 1 | 18 | | 0.042338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.012455
|
||
|
||
|
||
Printed all double excitations greater than 0.199612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 1.8473 %
|
||
|
||
||T1||/||T2|| : 6.7993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.347724 |
|
||
| 1 1 | 2 3 | 12 | | 0.348978 |
|
||
| 5 5 | 1 2 | 26 | | 0.835728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049439 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049439 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.031692 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055692 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197871
|
||
|
||
|
||
Printed all double excitations greater than 0.029102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.5985 %
|
||
|
||
Double Excitation Contribution (+/-): 73.8605 % / 2.5411 %
|
||
|
||
||T1||/||T2|| : 0.5558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.146757 |
|
||
| 2 2 | 1 1 | 16 | | -0.297098 |
|
||
| 3 3 | 1 1 | 18 | | -0.297098 |
|
||
| 5 5 | 1 2 | 26 | | 0.163488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.840946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.097157
|
||
|
||
|
||
Printed all double excitations greater than 0.174816
|
||
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= 0.875559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743079 20.220214
|
||
2 0.875627 23.827024
|
||
|
||
Converged root to diff. -0.000068 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.401542663086715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0613 % / 99.5483 %
|
||
|
||
||T1||/||T2|| : 0.0626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.042490 |
|
||
| 3 3 | 1 1 | 18 | | 0.042490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.012497
|
||
|
||
|
||
Printed all double excitations greater than 0.199609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2656 % / 1.8381 %
|
||
|
||
||T1||/||T2|| : 6.8217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.347772 |
|
||
| 1 1 | 2 3 | 12 | | 0.349092 |
|
||
| 5 5 | 1 2 | 26 | | 0.835760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049299 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049299 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.031032 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055472 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.197885
|
||
|
||
|
||
Printed all double excitations greater than 0.029008
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.743079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745841 20.295366
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745786 20.293861
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.531384003971809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0613 % / 99.5392 %
|
||
|
||
||T1||/||T2|| : 0.0633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.043015 |
|
||
| 3 3 | 1 1 | 18 | | 0.043015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.012641
|
||
|
||
|
||
Printed all double excitations greater than 0.199600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 0.938405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5190113642 14.1230176396
|
||
2 0.7793012282 21.2058651347
|
||
3 0.8474396244 23.0600052132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.758158329974151
|
||
@@ 2 2 -108.497868465979806
|
||
@@ 2 3 -108.429730069778373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3850 %
|
||
|
||
Double Excitation Contribution : 20.6150 %
|
||
|
||
||T1||/||T2|| : 1.9624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.882431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.331839 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.181944 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.158237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.178197
|
||
|
||
Printed all double excitations greater than 0.090807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3158 %
|
||
|
||
Double Excitation Contribution : 88.6842 %
|
||
|
||
||T1||/||T2|| : 0.3572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.077502 |
|
||
| 6 5 | 1 2 | 16 | | 0.323316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.540260 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.221327 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.699215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.067278
|
||
|
||
Printed all double excitations greater than 0.188345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3513 %
|
||
|
||
Double Excitation Contribution : 98.6487 %
|
||
|
||
||T1||/||T2|| : 0.1170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.034883 |
|
||
| 2 1 | 1 3 | 5 | | -0.065997 |
|
||
| 6 5 | 1 2 | 16 | | 0.084493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.444145 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222665 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.821714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.023249
|
||
|
||
Printed all double excitations greater than 0.198644
|
||
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= 0.847440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519349 14.132214
|
||
2 0.782167 21.283843
|
||
3 0.850149 23.133721
|
||
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= 0.850149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519340 14.131969
|
||
2 0.782094 21.281862
|
||
3 0.850071 23.131598
|
||
|
||
Converged root to diff. 0.000078 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.427099077426092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6825 %
|
||
|
||
Double Excitation Contribution : 20.3175 %
|
||
|
||
||T1||/||T2|| : 1.9804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.884115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.329136 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.180390 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.156742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.178530
|
||
|
||
Printed all double excitations greater than 0.090150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1336 %
|
||
|
||
Double Excitation Contribution : 88.8664 %
|
||
|
||
||T1||/||T2|| : 0.3540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.078715 |
|
||
| 6 5 | 1 2 | 16 | | 0.320228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.542692 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.220578 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.698462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.066734
|
||
|
||
Printed all double excitations greater than 0.188538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3789 %
|
||
|
||
Double Excitation Contribution : 98.6211 %
|
||
|
||
||T1||/||T2|| : 0.1182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.035833 |
|
||
| 2 1 | 1 3 | 5 | | -0.067497 |
|
||
| 6 5 | 1 2 | 16 | | 0.084483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.444325 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222096 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.821416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.023486
|
||
|
||
Printed all double excitations greater than 0.198616
|
||
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= 0.782094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519582 14.138551
|
||
2 0.784120 21.337004
|
||
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= 0.784120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519576 14.138377
|
||
2 0.784068 21.335579
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.493101584279628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8869 %
|
||
|
||
Double Excitation Contribution : 20.1131 %
|
||
|
||
||T1||/||T2|| : 1.9930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.885270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.327271 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.179345 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.155654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.178759
|
||
|
||
Printed all double excitations greater than 0.089695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0083 %
|
||
|
||
Double Excitation Contribution : 88.9917 %
|
||
|
||
||T1||/||T2|| : 0.3517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.079582 |
|
||
| 6 5 | 1 2 | 16 | | 0.318072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.544244 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.220210 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.697985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.066357
|
||
|
||
Printed all double excitations greater than 0.188671
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520442 14.161949
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520440 14.161883
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.756730047139982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5892 %
|
||
|
||
Double Excitation Contribution : 19.4108 %
|
||
|
||
||T1||/||T2|| : 2.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.889225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.320740 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175768 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.151895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.179543
|
||
|
||
Printed all double excitations greater than 0.088115
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 0.867095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4325011896 11.7689560408
|
||
2 0.7024426639 19.1144372121
|
||
3 0.7637406263 20.7824396194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.844668504561199
|
||
@@ 2 2 -108.574727030262764
|
||
@@ 2 3 -108.513429067823381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2921 % / 2.2886 %
|
||
|
||
||T1||/||T2|| : 6.1441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.976827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.048435 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041724 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098422 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.052434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197402
|
||
|
||
|
||
Printed all double excitations greater than 0.032129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9333 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3944 % / 76.6723 %
|
||
|
||
||T1||/||T2|| : 0.1404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.032443 |
|
||
| 2 1 | 1 3 | 5 | | -0.109633 |
|
||
| 2 1 | 2 3 | 6 | | 0.038810 |
|
||
| 4 3 | 1 1 | 12 | | -0.032443 |
|
||
| 6 5 | 1 2 | 16 | | -0.055856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581496 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.450389 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.605157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.027808
|
||
|
||
|
||
Printed all double excitations greater than 0.198057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 35.7480 % / 59.3019 %
|
||
|
||
||T1||/||T2|| : 0.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.218447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.583063 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.538135 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.520077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.044498
|
||
|
||
|
||
Printed all double excitations greater than 0.194987
|
||
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= 0.763741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432622 11.772246
|
||
2 0.705491 19.197378
|
||
3 0.767352 20.880711
|
||
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= 0.767352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432627 11.772372
|
||
2 0.705390 19.194629
|
||
3 0.767230 20.877401
|
||
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= 0.767230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432627 11.772368
|
||
2 0.705393 19.194722
|
||
3 0.767235 20.877513
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.509935181764732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2895 % / 2.2587 %
|
||
|
||
||T1||/||T2|| : 6.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.977001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.048122 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041453 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.097538 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.051891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197435
|
||
|
||
|
||
Printed all double excitations greater than 0.031926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9705 %
|
||
|
||
Double Excitation Contribution (+/-): 21.1137 % / 76.9158 %
|
||
|
||
||T1||/||T2|| : 0.1418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.032567 |
|
||
| 2 1 | 1 3 | 5 | | -0.111084 |
|
||
| 2 1 | 2 3 | 6 | | 0.038861 |
|
||
| 4 3 | 1 1 | 12 | | -0.032567 |
|
||
| 6 5 | 1 2 | 16 | | -0.056027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581164 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.447341 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.607910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.028075
|
||
|
||
|
||
Printed all double excitations greater than 0.198020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 35.9418 % / 59.2248 %
|
||
|
||
||T1||/||T2|| : 0.2254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.215800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584511 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.540262 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.516950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.043970
|
||
|
||
|
||
Printed all double excitations greater than 0.195107
|
||
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= 0.705393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432690 11.774100
|
||
2 0.707119 19.241677
|
||
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= 0.707119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432693 11.774173
|
||
2 0.707072 19.240416
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.570097388334190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2882 % / 2.2426 %
|
||
|
||
||T1||/||T2|| : 6.2059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.977094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047971 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041326 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.097055 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.051584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197453
|
||
|
||
|
||
Printed all double excitations greater than 0.031817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9907 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9580 % / 77.0513 %
|
||
|
||
||T1||/||T2|| : 0.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | 0.032631 |
|
||
| 2 1 | 1 3 | 5 | | -0.111889 |
|
||
| 2 1 | 2 3 | 6 | | 0.038892 |
|
||
| 4 3 | 1 1 | 12 | | -0.032631 |
|
||
| 6 5 | 1 2 | 16 | | -0.056070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581009 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.445643 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.609414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.028218
|
||
|
||
|
||
Printed all double excitations greater than 0.197999
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.432693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433004 11.782644
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.433004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433005 11.782654
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.844165127978158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2826 % / 2.1787 %
|
||
|
||
||T1||/||T2|| : 6.2952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.977467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047305 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040740 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.095133 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.050379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197523
|
||
|
||
|
||
Printed all double excitations greater than 0.031377
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 0.938405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5190113642 14.1230176396
|
||
2 0.7793012282 21.2058651347
|
||
3 0.8474396244 23.0600052132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.758158329974151
|
||
@@ 3 2 -108.497868465979806
|
||
@@ 3 3 -108.429730069778373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3850 %
|
||
|
||
Double Excitation Contribution : 20.6150 %
|
||
|
||
||T1||/||T2|| : 1.9624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.882431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.181944 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.331839 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.158237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.178197
|
||
|
||
Printed all double excitations greater than 0.090807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3158 %
|
||
|
||
Double Excitation Contribution : 88.6842 %
|
||
|
||
||T1||/||T2|| : 0.3572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.077502 |
|
||
| 7 5 | 1 2 | 16 | | 0.323316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.540260 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.699215 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.221327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.067278
|
||
|
||
Printed all double excitations greater than 0.188345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3513 %
|
||
|
||
Double Excitation Contribution : 98.6487 %
|
||
|
||
||T1||/||T2|| : 0.1170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.034883 |
|
||
| 3 1 | 1 3 | 5 | | -0.065997 |
|
||
| 7 5 | 1 2 | 16 | | 0.084493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222665 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.444145 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.821714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.023249
|
||
|
||
Printed all double excitations greater than 0.198644
|
||
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= 0.847440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519349 14.132214
|
||
2 0.782167 21.283843
|
||
3 0.850149 23.133721
|
||
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= 0.850149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519340 14.131969
|
||
2 0.782094 21.281862
|
||
3 0.850071 23.131598
|
||
|
||
Converged root to diff. 0.000078 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.427099077426092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6825 %
|
||
|
||
Double Excitation Contribution : 20.3175 %
|
||
|
||
||T1||/||T2|| : 1.9804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.884115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.180390 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.329136 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.156742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.178530
|
||
|
||
Printed all double excitations greater than 0.090150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1336 %
|
||
|
||
Double Excitation Contribution : 88.8664 %
|
||
|
||
||T1||/||T2|| : 0.3540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.078715 |
|
||
| 7 5 | 1 2 | 16 | | 0.320228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.542692 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.698462 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.220578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.066734
|
||
|
||
Printed all double excitations greater than 0.188538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3789 %
|
||
|
||
Double Excitation Contribution : 98.6211 %
|
||
|
||
||T1||/||T2|| : 0.1182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.035833 |
|
||
| 3 1 | 1 3 | 5 | | -0.067497 |
|
||
| 7 5 | 1 2 | 16 | | 0.084483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222096 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.444325 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.821416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.023486
|
||
|
||
Printed all double excitations greater than 0.198616
|
||
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= 0.782094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519582 14.138551
|
||
2 0.784120 21.337004
|
||
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= 0.784120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519576 14.138377
|
||
2 0.784068 21.335579
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.493101584279628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8869 %
|
||
|
||
Double Excitation Contribution : 20.1131 %
|
||
|
||
||T1||/||T2|| : 1.9930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.885270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.179345 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.327271 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.155654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.178759
|
||
|
||
Printed all double excitations greater than 0.089695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0083 %
|
||
|
||
Double Excitation Contribution : 88.9917 %
|
||
|
||
||T1||/||T2|| : 0.3517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.079582 |
|
||
| 7 5 | 1 2 | 16 | | 0.318072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.544244 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.697985 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.220210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.066357
|
||
|
||
Printed all double excitations greater than 0.188671
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520442 14.161949
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520440 14.161883
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.756730047139982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5892 %
|
||
|
||
Double Excitation Contribution : 19.4108 %
|
||
|
||
||T1||/||T2|| : 2.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.889225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175768 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.320740 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.151895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.179543
|
||
|
||
Printed all double excitations greater than 0.088115
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 0.867095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4325011896 11.7689560408
|
||
2 0.7024426639 19.1144372121
|
||
3 0.7637406263 20.7824396194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.844668504561199
|
||
@@ 3 2 -108.574727030262764
|
||
@@ 3 3 -108.513429067823381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2921 % / 2.2886 %
|
||
|
||
||T1||/||T2|| : 6.1441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.976827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098422 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048435 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041724 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.052434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197402
|
||
|
||
|
||
Printed all double excitations greater than 0.032129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9333 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3944 % / 76.6723 %
|
||
|
||
||T1||/||T2|| : 0.1404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.032443 |
|
||
| 3 1 | 1 3 | 5 | | -0.109633 |
|
||
| 3 1 | 2 3 | 6 | | 0.038810 |
|
||
| 4 2 | 1 1 | 7 | | -0.032443 |
|
||
| 7 5 | 1 2 | 16 | | -0.055856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581496 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.450389 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.605157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.027808
|
||
|
||
|
||
Printed all double excitations greater than 0.198057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9501 %
|
||
|
||
Double Excitation Contribution (+/-): 35.7480 % / 59.3019 %
|
||
|
||
||T1||/||T2|| : 0.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.218447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.538135 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.583063 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.520077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.044498
|
||
|
||
|
||
Printed all double excitations greater than 0.194987
|
||
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= 0.763741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432622 11.772246
|
||
2 0.705491 19.197378
|
||
3 0.767352 20.880711
|
||
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= 0.767352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432627 11.772372
|
||
2 0.705390 19.194629
|
||
3 0.767230 20.877401
|
||
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= 0.767230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432627 11.772368
|
||
2 0.705393 19.194722
|
||
3 0.767235 20.877513
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.509935181764732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2895 % / 2.2587 %
|
||
|
||
||T1||/||T2|| : 6.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.977001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.097538 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048122 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041453 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.051891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197435
|
||
|
||
|
||
Printed all double excitations greater than 0.031926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9705 %
|
||
|
||
Double Excitation Contribution (+/-): 21.1137 % / 76.9158 %
|
||
|
||
||T1||/||T2|| : 0.1418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.032567 |
|
||
| 3 1 | 1 3 | 5 | | -0.111084 |
|
||
| 3 1 | 2 3 | 6 | | 0.038861 |
|
||
| 4 2 | 1 1 | 7 | | -0.032567 |
|
||
| 7 5 | 1 2 | 16 | | -0.056027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581164 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.447341 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.607910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.028075
|
||
|
||
|
||
Printed all double excitations greater than 0.198020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 35.9418 % / 59.2248 %
|
||
|
||
||T1||/||T2|| : 0.2254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.215800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.540262 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584511 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.516950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.043970
|
||
|
||
|
||
Printed all double excitations greater than 0.195107
|
||
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= 0.705393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432690 11.774100
|
||
2 0.707119 19.241677
|
||
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= 0.707119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432693 11.774173
|
||
2 0.707072 19.240416
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.570097388334190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2882 % / 2.2426 %
|
||
|
||
||T1||/||T2|| : 6.2059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.977094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.097055 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047971 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041326 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.051584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197453
|
||
|
||
|
||
Printed all double excitations greater than 0.031817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9907 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9580 % / 77.0513 %
|
||
|
||
||T1||/||T2|| : 0.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | -0.032631 |
|
||
| 3 1 | 1 3 | 5 | | -0.111889 |
|
||
| 3 1 | 2 3 | 6 | | 0.038892 |
|
||
| 4 2 | 1 1 | 7 | | -0.032631 |
|
||
| 7 5 | 1 2 | 16 | | -0.056070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581009 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.445643 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.609414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.028218
|
||
|
||
|
||
Printed all double excitations greater than 0.197999
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.432693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433004 11.782644
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.433004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433005 11.782654
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.844165127978158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2826 % / 2.1787 %
|
||
|
||
||T1||/||T2|| : 6.2952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.977467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.095133 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047305 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040740 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.050379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197523
|
||
|
||
|
||
Printed all double excitations greater than 0.031377
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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= 0.963110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7422432872 20.1974672648
|
||
2 0.8167684330 22.2253996415
|
||
3 0.8860121214 24.1096162490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.534926406955265
|
||
@@ 4 2 -108.460401261114356
|
||
@@ 4 3 -108.391157572776407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2078 %
|
||
|
||
Double Excitation Contribution : 99.7922 %
|
||
|
||
||T1||/||T2|| : 0.0456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.040864 |
|
||
| 8 5 | 1 2 | 9 | | -0.019237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.355419 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.912301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.009117
|
||
|
||
Printed all double excitations greater than 0.199792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489067 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489067 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489067 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0248 %
|
||
|
||
Double Excitation Contribution : 99.9752 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
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 | 6 | | -0.006380 |
|
||
| 3 2 | 1 1 | 4 | | -0.006380 |
|
||
| 8 5 | 1 2 | 9 | | -0.012278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.220437 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.401481 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.541524 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.401481 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.541524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.003151
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
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= 0.886012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744793 20.266844
|
||
2 0.818370 22.268990
|
||
3 0.888303 24.171955
|
||
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= 0.888303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744719 20.264846
|
||
2 0.818324 22.267722
|
||
3 0.888237 24.170168
|
||
|
||
Converged root to diff. 0.000066 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.388932340961063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2099 %
|
||
|
||
Double Excitation Contribution : 99.7901 %
|
||
|
||
||T1||/||T2|| : 0.0459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.041006 |
|
||
| 8 5 | 1 2 | 9 | | -0.019446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.358591 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.911158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.009162
|
||
|
||
Printed all double excitations greater than 0.199790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489035 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489035 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489035 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0211 %
|
||
|
||
Double Excitation Contribution : 99.9789 %
|
||
|
||
||T1||/||T2|| : 0.0145
|
||
|
||
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 | 6 | | -0.005340 |
|
||
| 3 2 | 1 1 | 4 | | -0.005340 |
|
||
| 8 5 | 1 2 | 9 | | -0.011901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.213572 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.406473 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.539116 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.406473 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.539116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.002908
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
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= 0.818324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.746908 20.324398
|
||
2 0.819719 22.305688
|
||
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= 0.819719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.746865 20.323241
|
||
2 0.819692 22.304945
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.457478037622607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2116 %
|
||
|
||
Double Excitation Contribution : 99.7884 %
|
||
|
||
||T1||/||T2|| : 0.0461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.041130 |
|
||
| 8 5 | 1 2 | 9 | | -0.019616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.361154 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.910230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.009201
|
||
|
||
Printed all double excitations greater than 0.199788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489007 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489007 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489007 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.746865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749028 20.382078
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.749028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748965 20.380378
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.528204546018216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2133 %
|
||
|
||
Double Excitation Contribution : 99.7867 %
|
||
|
||
||T1||/||T2|| : 0.0462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.041245 |
|
||
| 8 5 | 1 2 | 9 | | -0.019781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.363586 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.909333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.009237
|
||
|
||
Printed all double excitations greater than 0.199787
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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= 0.871830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7127245381 19.3942212409
|
||
2 0.7431601274 20.2224157556
|
||
3 0.7963135341 21.6687935283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.564445156081405
|
||
@@ 4 2 -108.534009566758968
|
||
@@ 4 3 -108.480856160025382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5482 % / 99.4489 %
|
||
|
||
||T1||/||T2|| : 0.0054
|
||
|
||
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 | 6 | | -0.003652 |
|
||
| 3 2 | 1 1 | 4 | | 0.003652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.348740 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.907937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.001073
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0613 % / 99.5476 %
|
||
|
||
||T1||/||T2|| : 0.0627
|
||
|
||
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 | 6 | | -0.042525 |
|
||
| 3 2 | 1 1 | 4 | | -0.042525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500539 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470636 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500539 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.012506
|
||
|
||
|
||
Printed all double excitations greater than 0.199609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2159 % / 98.5975 %
|
||
|
||
||T1||/||T2|| : 0.1096
|
||
|
||
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 | 6 | | 0.073508 |
|
||
| 2 3 | 2 1 | 7 | | -0.023010 |
|
||
| 3 2 | 1 1 | 4 | | -0.073508 |
|
||
| 3 2 | 2 1 | 5 | | 0.023010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.495446 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.457972 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495446 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.457972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.021786
|
||
|
||
|
||
Printed all double excitations greater than 0.198810
|
||
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= 0.796314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.715175 19.460904
|
||
2 0.744757 20.265859
|
||
3 0.798205 21.720267
|
||
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= 0.798205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.715115 19.459278
|
||
2 0.744718 20.264797
|
||
3 0.798160 21.719031
|
||
|
||
Converged root to diff. 0.000045 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.479009973173859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5506 % / 99.4467 %
|
||
|
||
||T1||/||T2|| : 0.0051
|
||
|
||
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 | 6 | | -0.003462 |
|
||
| 2 3 | 2 1 | 7 | | -0.001055 |
|
||
| 3 2 | 1 1 | 4 | | 0.003462 |
|
||
| 3 2 | 2 1 | 5 | | 0.001055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.351700 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.907087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.001024
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0613 % / 99.5426 %
|
||
|
||
||T1||/||T2|| : 0.0631
|
||
|
||
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 | 6 | | -0.042819 |
|
||
| 3 2 | 1 1 | 4 | | -0.042819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500485 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470594 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500485 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.012587
|
||
|
||
|
||
Printed all double excitations greater than 0.199604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2136 % / 98.5722 %
|
||
|
||
||T1||/||T2|| : 0.1109
|
||
|
||
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 | 6 | | 0.074395 |
|
||
| 2 3 | 2 1 | 7 | | -0.023162 |
|
||
| 3 2 | 1 1 | 4 | | -0.074395 |
|
||
| 3 2 | 2 1 | 5 | | 0.023162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.496362 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.457555 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.496362 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.457555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.022038
|
||
|
||
|
||
Printed all double excitations greater than 0.198782
|
||
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= 0.744718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716771 19.504333
|
||
2 0.745807 20.294443
|
||
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= 0.745807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716738 19.503429
|
||
2 0.745785 20.293849
|
||
|
||
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.531384433759229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5523 % / 99.4452 %
|
||
|
||
||T1||/||T2|| : 0.0050
|
||
|
||
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 | 6 | | -0.003357 |
|
||
| 2 3 | 2 1 | 7 | | -0.001057 |
|
||
| 3 2 | 1 1 | 4 | | 0.003357 |
|
||
| 3 2 | 2 1 | 5 | | 0.001057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.353579 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.906545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.000995
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0613 % / 99.5402 %
|
||
|
||
||T1||/||T2|| : 0.0633
|
||
|
||
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 | 6 | | -0.042959 |
|
||
| 3 2 | 1 1 | 4 | | -0.042959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500455 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470564 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500455 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.012626
|
||
|
||
|
||
Printed all double excitations greater than 0.199601
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.717611 19.527202
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.717611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.717585 19.526492
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.559584305109539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5529 % / 99.4447 %
|
||
|
||
||T1||/||T2|| : 0.0049
|
||
|
||
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 | 6 | | -0.003292 |
|
||
| 2 3 | 2 1 | 7 | | -0.001077 |
|
||
| 3 2 | 1 1 | 4 | | 0.003292 |
|
||
| 3 2 | 2 1 | 5 | | 0.001077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.354561 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.906253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.000980
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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= 0.832618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4195570530 11.4167281680
|
||
2 0.6230690428 16.9545711121
|
||
3 0.8293307446 22.5672375271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.857612641108162
|
||
@@ 5 2 -108.654100651367699
|
||
@@ 5 3 -108.447838949586142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3834 %
|
||
|
||
Double Excitation Contribution : 3.6166 %
|
||
|
||
||T1||/||T2|| : 5.1624
|
||
|
||
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 | 19 | | 0.689730 |
|
||
| 7 3 | 1 1 | 22 | | -0.689730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038469 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038469 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046678 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076613 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046678 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.076613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196350
|
||
|
||
Printed all double excitations greater than 0.038035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7061 %
|
||
|
||
Double Excitation Contribution : 3.2939 %
|
||
|
||
||T1||/||T2|| : 5.4184
|
||
|
||
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 | 19 | | 0.671867 |
|
||
| 7 3 | 1 1 | 22 | | 0.671867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050474 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063660 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050474 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.063660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.196679
|
||
|
||
Printed all double excitations greater than 0.036298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1547 %
|
||
|
||
Double Excitation Contribution : 7.8453 %
|
||
|
||
||T1||/||T2|| : 3.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.951783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.083607 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.057436 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.103266 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.103266 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076917 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.058037 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076917 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.058037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.191994
|
||
|
||
Printed all double excitations greater than 0.056019
|
||
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= 0.829331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419576 11.417252
|
||
2 0.623116 16.955848
|
||
3 0.829332 22.567262
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.447838035668894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3834 %
|
||
|
||
Double Excitation Contribution : 3.6166 %
|
||
|
||
||T1||/||T2|| : 5.1624
|
||
|
||
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 | 19 | | 0.689730 |
|
||
| 7 3 | 1 1 | 22 | | -0.689730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038469 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038469 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046678 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076613 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046678 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.076613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196350
|
||
|
||
Printed all double excitations greater than 0.038035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7061 %
|
||
|
||
Double Excitation Contribution : 3.2939 %
|
||
|
||
||T1||/||T2|| : 5.4184
|
||
|
||
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 | 19 | | 0.671866 |
|
||
| 7 3 | 1 1 | 22 | | 0.671866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050475 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063658 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050475 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.063658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.196679
|
||
|
||
Printed all double excitations greater than 0.036298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1547 %
|
||
|
||
Double Excitation Contribution : 7.8453 %
|
||
|
||
||T1||/||T2|| : 3.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.951783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.083607 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.057436 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.103266 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.103266 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076917 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.058037 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076917 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.058037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.191994
|
||
|
||
Printed all double excitations greater than 0.056019
|
||
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= 0.623116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420718 11.448325
|
||
2 0.625891 17.031354
|
||
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= 0.625891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420705 11.447952
|
||
2 0.625858 17.030476
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.651311208604213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4247 %
|
||
|
||
Double Excitation Contribution : 3.5753 %
|
||
|
||
||T1||/||T2|| : 5.1932
|
||
|
||
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 | 19 | | 0.689849 |
|
||
| 7 3 | 1 1 | 22 | | -0.689849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038425 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038425 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046445 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.075380 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046445 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.075380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196392
|
||
|
||
Printed all double excitations greater than 0.037817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7316 %
|
||
|
||
Double Excitation Contribution : 3.2684 %
|
||
|
||
||T1||/||T2|| : 5.4402
|
||
|
||
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 | 19 | | 0.671620 |
|
||
| 7 3 | 1 1 | 22 | | 0.671620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050340 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.062655 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050340 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
Printed all double excitations greater than 0.036158
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.420705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.421670 11.474228
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.421666 11.474117
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.855503650772221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4578 %
|
||
|
||
Double Excitation Contribution : 3.5422 %
|
||
|
||
||T1||/||T2|| : 5.2184
|
||
|
||
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 | 19 | | 0.689946 |
|
||
| 7 3 | 1 1 | 22 | | -0.689946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038381 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038381 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046258 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074388 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046258 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.074388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196426
|
||
|
||
Printed all double excitations greater than 0.037641
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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= 0.778805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3174167878 8.6373501682
|
||
2 0.3651822258 9.9371138521
|
||
3 0.7700945012 20.9553373504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.959752906312289
|
||
@@ 5 2 -108.911987468364785
|
||
@@ 5 3 -108.507075192926109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1302 % / 0.3880 %
|
||
|
||
||T1||/||T2|| : 13.8562
|
||
|
||
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 | 19 | | 0.695354 |
|
||
| 7 3 | 1 1 | 22 | | 0.695354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005330 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005442 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005330 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005442 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003319 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003319 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003761 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003761 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003940 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003247 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005175 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010800 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008678 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003011 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006287 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003708 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003453 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003127 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003255 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005607 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008225 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003940 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003247 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005175 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003127 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003255 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005607 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008225 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011029 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008678 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003186 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009978 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010800 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003011 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006287 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003708 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003453 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005305 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004230 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005305 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004230 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003426 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011189 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003671 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011189 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005945 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003298 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003401 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004018 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003860 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004061 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004125 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002982 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005526 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007246 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003211 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007246 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006088 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003082 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005134 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004439 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005984 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003198 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003114 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013031 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003543 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004466 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003213 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003212 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011092 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011092 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003212 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008048 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005150 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011189 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003426 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011189 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003671 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005945 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003298 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003401 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004018 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007246 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003860 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004125 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002982 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005526 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004061 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007246 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003211 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003082 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003212 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006088 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003114 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013031 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004439 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005984 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003213 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005134 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003198 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011092 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003543 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004466 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003212 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008048 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011092 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005150 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003247 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003247 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011029 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003186 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0912 % / 0.4539 %
|
||
|
||
||T1||/||T2|| : 13.5083
|
||
|
||
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 | 19 | | -0.697649 |
|
||
| 7 3 | 1 1 | 22 | | 0.697649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005131 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005451 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005131 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005451 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003977 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003977 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004334 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003478 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005865 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010520 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004467 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013040 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003803 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003704 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003003 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005914 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003948 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003532 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003254 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003095 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005398 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008137 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014254 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003959 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004334 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003478 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005865 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003003 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003254 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003095 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005398 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008137 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003037 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014254 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006953 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004467 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003959 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004232 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013040 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010520 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003803 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003704 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005914 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003948 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003532 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005127 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004079 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005127 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003394 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011382 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003717 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004272 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005621 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003452 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003704 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003713 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004191 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004226 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004727 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003006 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005465 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007094 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003213 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005919 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003054 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005614 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004682 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003236 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005267 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003988 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006245 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003666 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013528 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003549 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004516 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003800 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010880 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003370 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004132 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005071 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004272 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003394 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011382 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003717 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005621 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003452 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003704 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003713 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004226 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004727 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003006 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005465 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004191 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007094 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003213 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003054 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003370 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005614 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005919 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004682 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003236 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004132 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003666 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013528 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003988 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006245 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005267 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003549 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004516 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003800 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010880 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005071 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004774 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006660 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003137 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004209 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004322 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004197 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.007008 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003586 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004774 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006660 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003137 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004209 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006953 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004322 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003037 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003586 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004232 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004197 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.007008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3348 % / 5.9540 %
|
||
|
||
||T1||/||T2|| : 3.8602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.947753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.147019 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.147019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.193609
|
||
|
||
|
||
Printed all double excitations greater than 0.050155
|
||
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= 0.770095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317435 8.637840
|
||
2 0.365212 9.937933
|
||
3 0.770112 20.955823
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.507057337800433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1302 % / 0.3880 %
|
||
|
||
||T1||/||T2|| : 13.8562
|
||
|
||
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 | 19 | | 0.695354 |
|
||
| 7 3 | 1 1 | 22 | | 0.695354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005330 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005442 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005330 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005442 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003319 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003319 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003761 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003761 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003940 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003247 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005175 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010800 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008678 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003011 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006288 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003708 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003453 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003127 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003255 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005607 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008225 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003940 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003247 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005175 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003127 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003255 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005607 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008225 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011029 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008678 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003186 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009978 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010800 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003011 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006288 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003708 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003453 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005305 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004230 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005305 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004230 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003426 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011189 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003671 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011189 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005945 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003298 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003401 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004018 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003860 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004060 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004125 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002982 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005526 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007246 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003211 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007246 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006088 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003082 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005134 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004439 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005984 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003198 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003114 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013030 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003543 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004466 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003213 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003212 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011092 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011092 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003212 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008048 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005150 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011189 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003426 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011189 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003671 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005945 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003298 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003401 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004018 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007246 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003860 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004125 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002982 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005526 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004060 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007246 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003211 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003082 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003212 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006088 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003114 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013030 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004439 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005984 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003213 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005134 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003198 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011092 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003543 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004466 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003212 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008048 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011092 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005150 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003247 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003247 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011029 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003186 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0912 % / 0.4539 %
|
||
|
||
||T1||/||T2|| : 13.5083
|
||
|
||
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 | 19 | | -0.697649 |
|
||
| 7 3 | 1 1 | 22 | | 0.697649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005131 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005451 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005131 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005451 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003977 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003977 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004334 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003478 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005865 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010520 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004467 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013040 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003803 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003704 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003003 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005914 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003948 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003532 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003254 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003095 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005398 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008137 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014254 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003959 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004334 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003478 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005865 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003003 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003254 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003095 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005398 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008137 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003037 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014254 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006953 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004467 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003959 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004232 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013040 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010520 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003803 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003704 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005914 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003948 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003532 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005127 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004079 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005127 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003394 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011382 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003717 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004272 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005621 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003452 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003704 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003713 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004191 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004226 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004727 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003006 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005465 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007094 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003213 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005919 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003054 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005614 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004682 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003236 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005267 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003988 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006245 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003666 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013528 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003549 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004516 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003800 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010880 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003370 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004132 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005071 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004272 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003394 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011382 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003717 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005621 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003452 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003704 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003713 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004226 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004727 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003006 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005465 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004191 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007094 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003213 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003054 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003370 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005614 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005919 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004682 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003236 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004132 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003666 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013528 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003988 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006245 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005267 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003549 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004516 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003800 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010880 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005071 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004774 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006660 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003137 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004209 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004322 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004197 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.007008 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003586 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004774 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006660 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003137 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004209 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006953 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004322 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003037 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003586 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004232 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004197 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.007008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3346 % / 5.9510 %
|
||
|
||
||T1||/||T2|| : 3.8613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.947777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.146984 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.146984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.193612
|
||
|
||
|
||
Printed all double excitations greater than 0.050142
|
||
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= 0.365212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318273 8.660650
|
||
2 0.366512 9.973303
|
||
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= 0.366512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318271 8.660595
|
||
2 0.366509 9.973212
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.910660867630796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1296 % / 0.3851 %
|
||
|
||
||T1||/||T2|| : 13.9028
|
||
|
||
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 | 19 | | 0.695296 |
|
||
| 7 3 | 1 1 | 22 | | 0.695296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005333 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005443 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005333 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005443 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003333 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003333 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003766 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003766 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003921 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003239 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005099 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010705 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008578 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002921 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002993 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006270 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003706 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003446 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003111 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003241 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005587 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008199 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003921 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003239 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005099 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003111 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003241 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005587 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008199 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010959 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003169 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010007 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002921 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010705 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002993 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006270 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003706 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003446 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005319 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004244 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005319 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004244 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003407 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011164 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003666 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011164 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005897 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003276 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003395 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004017 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003831 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004051 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004120 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004651 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002952 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005522 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007232 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003212 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007232 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006094 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003076 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005108 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004377 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005929 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003196 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003031 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012908 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003528 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004440 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003210 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003213 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011073 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011073 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003213 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008037 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005148 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011164 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003407 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011164 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003666 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005897 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003276 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003395 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004017 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007232 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003831 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004120 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004651 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002952 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005522 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004051 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007232 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003212 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003076 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003213 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006094 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003031 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012908 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004377 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005929 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003210 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005108 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003196 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011073 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003528 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004440 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003213 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008037 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011073 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005148 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003239 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003239 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010959 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003169 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.002870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0904 % / 0.4519 %
|
||
|
||
||T1||/||T2|| : 13.5429
|
||
|
||
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 | 19 | | -0.697609 |
|
||
| 7 3 | 1 1 | 22 | | 0.697609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005136 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005458 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005136 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005458 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003984 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003984 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004325 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003470 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005794 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010423 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004586 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013131 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003764 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003679 |
|
||
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002996 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005893 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003947 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003526 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003241 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003081 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005382 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008114 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014197 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003952 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004325 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003470 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005794 |
|
||
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002996 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003241 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003081 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005382 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008114 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003022 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014197 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006846 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004586 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003952 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004190 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013131 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010423 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003764 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003679 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005893 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003947 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003526 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005139 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004091 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005139 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004091 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003377 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011356 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003714 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004262 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005584 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003433 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003700 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003695 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004183 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004223 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004721 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002977 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005463 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007080 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003216 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005927 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003048 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005606 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004680 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003235 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005245 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003926 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006197 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003584 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013418 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003540 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004492 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002947 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003794 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010855 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003375 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004130 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005067 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004262 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003377 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011356 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003714 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005584 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003433 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003700 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003695 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004223 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004721 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002977 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005463 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004183 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007080 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003216 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003048 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003375 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005606 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005927 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004680 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003235 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004130 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003584 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013418 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003926 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006197 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002947 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005245 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003540 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004492 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003794 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010855 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005067 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004768 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006644 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003136 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004196 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004295 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004191 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006992 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003569 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004768 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006644 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003136 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004196 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006846 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004295 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003022 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003569 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004190 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004191 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002946
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318359 8.662994
|
||
|
||
Converged root to diff. -0.000088 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.958810517204313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1295 % / 0.3849 %
|
||
|
||
||T1||/||T2|| : 13.9076
|
||
|
||
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 | 19 | | 0.695292 |
|
||
| 7 3 | 1 1 | 22 | | 0.695292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005331 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005441 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005331 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005441 |
|
||
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003333 |
|
||
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003333 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003764 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003764 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003917 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003237 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005093 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010700 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008574 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002920 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002996 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006269 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003706 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003445 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003109 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003241 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005586 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008194 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003917 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003237 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005093 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003109 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003241 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005586 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008194 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010953 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008574 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003167 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010006 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002920 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010700 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002996 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006269 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003706 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003445 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005317 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004245 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005317 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004245 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003405 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011162 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003666 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011162 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005893 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003274 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003394 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004017 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003827 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004048 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004118 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004650 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002950 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005521 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007231 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003212 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007231 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006095 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003075 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005107 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004373 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005927 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003197 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003029 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012898 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003528 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004437 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003207 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003213 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011072 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011072 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003213 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008033 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005147 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011162 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003405 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011162 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003666 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005893 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003274 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003394 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004017 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007231 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003827 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004118 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004650 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002950 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005521 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004048 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007231 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003212 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003075 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003213 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006095 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003029 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012898 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004373 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005927 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003207 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005107 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003197 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011072 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003528 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004437 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003213 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008033 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011072 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005147 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003237 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003237 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010953 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003167 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.002869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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= 0.961243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3732826568 10.1575377921
|
||
2 0.8763819003 23.8475646034
|
||
3 0.9025988443 24.5609639396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.903887037372101
|
||
@@ 6 2 -108.400787793847073
|
||
@@ 6 3 -108.374570849840879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8189 %
|
||
|
||
Double Excitation Contribution : 7.1811 %
|
||
|
||
||T1||/||T2|| : 3.5952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.955046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057851 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173814 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110163 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.192685
|
||
|
||
Printed all double excitations greater than 0.053595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8916 %
|
||
|
||
Double Excitation Contribution : 42.1084 %
|
||
|
||
||T1||/||T2|| : 1.1725
|
||
|
||
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 | 10 | | 0.656153 |
|
||
| 6 1 | 1 2 | 4 | | 0.348501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.495470 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.332370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.152173
|
||
|
||
Printed all double excitations greater than 0.129782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.0377 %
|
||
|
||
Double Excitation Contribution : 41.9623 %
|
||
|
||
||T1||/||T2|| : 1.1760
|
||
|
||
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 | 10 | | -0.699289 |
|
||
| 6 1 | 1 2 | 4 | | 0.273865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.365394 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.158371 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.205388 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.412410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.152365
|
||
|
||
Printed all double excitations greater than 0.129557
|
||
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= 0.902599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373371 10.159944
|
||
2 0.877306 23.872720
|
||
3 0.903567 24.587308
|
||
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= 0.903567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373370 10.159916
|
||
2 0.877292 23.872319
|
||
3 0.903551 24.586887
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.373618211839158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8550 %
|
||
|
||
Double Excitation Contribution : 7.1450 %
|
||
|
||
||T1||/||T2|| : 3.6050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.955236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057783 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173280 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109789 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.192723
|
||
|
||
Printed all double excitations greater than 0.053460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.5979 %
|
||
|
||
Double Excitation Contribution : 40.4021 %
|
||
|
||
||T1||/||T2|| : 1.2145
|
||
|
||
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 | 10 | | 0.672278 |
|
||
| 6 1 | 1 2 | 4 | | 0.342986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.485143 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.322077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.154399
|
||
|
||
Printed all double excitations greater than 0.127125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6396 %
|
||
|
||
Double Excitation Contribution : 43.3604 %
|
||
|
||
||T1||/||T2|| : 1.1429
|
||
|
||
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 | 10 | | -0.684717 |
|
||
| 6 1 | 1 2 | 4 | | 0.283911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.377363 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.160491 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.202458 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.419330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.150519
|
||
|
||
Printed all double excitations greater than 0.131697
|
||
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= 0.877292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373410 10.160993
|
||
2 0.877682 23.882949
|
||
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= 0.877682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373409 10.160981
|
||
2 0.877677 23.882797
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.399493014205191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8705 %
|
||
|
||
Double Excitation Contribution : 7.1295 %
|
||
|
||
||T1||/||T2|| : 3.6092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.955318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057763 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173052 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109619 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.192739
|
||
|
||
Printed all double excitations greater than 0.053402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3393 %
|
||
|
||
Double Excitation Contribution : 39.6607 %
|
||
|
||
||T1||/||T2|| : 1.2334
|
||
|
||
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 | 10 | | 0.679228 |
|
||
| 6 1 | 1 2 | 4 | | 0.340451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.480552 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.317544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.155357
|
||
|
||
Printed all double excitations greater than 0.125954
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374146 10.181033
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374145 10.181012
|
||
|
||
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 -108.903024363651255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1126 %
|
||
|
||
Double Excitation Contribution : 6.8874 %
|
||
|
||
||T1||/||T2|| : 3.6769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.956597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057340 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169453 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107038 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.192990
|
||
|
||
Printed all double excitations greater than 0.052488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 0.912394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3193355169 8.6895614431
|
||
2 0.8272257599 22.5099579802
|
||
3 0.8579510974 23.3460369447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.957834177207104
|
||
@@ 6 2 -108.449943934265107
|
||
@@ 6 3 -108.419218596738361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2720 % / 1.1620 %
|
||
|
||
||T1||/||T2|| : 8.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.983139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035529 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062904 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034341 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5684 %
|
||
|
||
Double Excitation Contribution (+/-): 15.4781 % / 65.9535 %
|
||
|
||
||T1||/||T2|| : 0.4775
|
||
|
||
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 | 10 | | 0.362425 |
|
||
| 6 1 | 1 2 | 4 | | 0.190716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.526932 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.382226 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.580882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.086182
|
||
|
||
|
||
Printed all double excitations greater than 0.180479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 4.8419 %
|
||
|
||
||T1||/||T2|| : 4.2972
|
||
|
||
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 | 10 | | 0.935949 |
|
||
| 6 1 | 1 2 | 4 | | -0.200238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145816 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.119413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.194795
|
||
|
||
|
||
Printed all double excitations greater than 0.045331
|
||
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= 0.857951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319433 8.692225
|
||
2 0.828733 22.550984
|
||
3 0.858353 23.356980
|
||
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= 0.858353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319433 8.692222
|
||
2 0.828723 22.550709
|
||
3 0.858352 23.356936
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.418818080776475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 8.3050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.983163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035465 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062743 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034254 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.023909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.3879 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2542 % / 65.3579 %
|
||
|
||
||T1||/||T2|| : 0.4904
|
||
|
||
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 | 10 | | 0.373837 |
|
||
| 6 1 | 1 2 | 4 | | 0.189930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.524570 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.379380 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.578259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.088063
|
||
|
||
|
||
Printed all double excitations greater than 0.179568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 4.7974 %
|
||
|
||
||T1||/||T2|| : 4.3124
|
||
|
||
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 | 10 | | 0.935874 |
|
||
| 6 1 | 1 2 | 4 | | -0.201386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.143985 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.120957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.194830
|
||
|
||
|
||
Printed all double excitations greater than 0.045179
|
||
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= 0.828723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319483 8.693572
|
||
2 0.829514 22.572215
|
||
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= 0.829514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319483 8.693564
|
||
2 0.829496 22.571727
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.447673946183897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2708 % / 1.1561 %
|
||
|
||
||T1||/||T2|| : 8.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.983173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035436 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062673 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034226 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8538 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1262 % / 65.0200 %
|
||
|
||
||T1||/||T2|| : 0.4977
|
||
|
||
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 | 10 | | 0.380247 |
|
||
| 6 1 | 1 2 | 4 | | 0.189362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.523276 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.377744 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.576726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.089115
|
||
|
||
|
||
Printed all double excitations greater than 0.179049
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320303 8.715893
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320303 8.715886
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.956866763021409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 1.1249 %
|
||
|
||
||T1||/||T2|| : 8.4262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.983366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034920 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061389 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033492 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023570
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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= 0.961243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3732826568 10.1575377921
|
||
2 0.8763819003 23.8475646034
|
||
3 0.9025988443 24.5609639396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.903887037372101
|
||
@@ 7 2 -108.400787793847073
|
||
@@ 7 3 -108.374570849840879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8189 %
|
||
|
||
Double Excitation Contribution : 7.1811 %
|
||
|
||
||T1||/||T2|| : 3.5952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.955046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057851 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173814 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110163 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.192685
|
||
|
||
Printed all double excitations greater than 0.053595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8916 %
|
||
|
||
Double Excitation Contribution : 42.1084 %
|
||
|
||
||T1||/||T2|| : 1.1725
|
||
|
||
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 | 11 | | 0.656153 |
|
||
| 7 1 | 1 2 | 4 | | 0.348501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.495470 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.332370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.152173
|
||
|
||
Printed all double excitations greater than 0.129782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.0377 %
|
||
|
||
Double Excitation Contribution : 41.9623 %
|
||
|
||
||T1||/||T2|| : 1.1760
|
||
|
||
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 | 11 | | -0.699289 |
|
||
| 7 1 | 1 2 | 4 | | 0.273865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.365394 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.158371 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.412410 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.205388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.152365
|
||
|
||
Printed all double excitations greater than 0.129557
|
||
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= 0.902599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373371 10.159944
|
||
2 0.877306 23.872720
|
||
3 0.903567 24.587308
|
||
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= 0.903567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373370 10.159916
|
||
2 0.877292 23.872319
|
||
3 0.903551 24.586887
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.373618211839158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8550 %
|
||
|
||
Double Excitation Contribution : 7.1450 %
|
||
|
||
||T1||/||T2|| : 3.6050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.955236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057783 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173280 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109789 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.192723
|
||
|
||
Printed all double excitations greater than 0.053460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.5979 %
|
||
|
||
Double Excitation Contribution : 40.4021 %
|
||
|
||
||T1||/||T2|| : 1.2145
|
||
|
||
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 | 11 | | 0.672278 |
|
||
| 7 1 | 1 2 | 4 | | 0.342986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.485143 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.322077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.154399
|
||
|
||
Printed all double excitations greater than 0.127125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6396 %
|
||
|
||
Double Excitation Contribution : 43.3604 %
|
||
|
||
||T1||/||T2|| : 1.1429
|
||
|
||
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 | 11 | | -0.684717 |
|
||
| 7 1 | 1 2 | 4 | | 0.283911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.377363 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.160491 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.419330 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.202458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.150519
|
||
|
||
Printed all double excitations greater than 0.131697
|
||
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= 0.877292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373410 10.160993
|
||
2 0.877682 23.882949
|
||
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= 0.877682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373409 10.160981
|
||
2 0.877677 23.882797
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.399493014205191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8705 %
|
||
|
||
Double Excitation Contribution : 7.1295 %
|
||
|
||
||T1||/||T2|| : 3.6092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.955318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057763 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173052 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109619 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.192739
|
||
|
||
Printed all double excitations greater than 0.053402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.3393 %
|
||
|
||
Double Excitation Contribution : 39.6607 %
|
||
|
||
||T1||/||T2|| : 1.2334
|
||
|
||
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 | 11 | | 0.679228 |
|
||
| 7 1 | 1 2 | 4 | | 0.340451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.480552 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.317544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.155357
|
||
|
||
Printed all double excitations greater than 0.125954
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374146 10.181033
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374145 10.181012
|
||
|
||
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 -108.903024363651255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1126 %
|
||
|
||
Double Excitation Contribution : 6.8874 %
|
||
|
||
||T1||/||T2|| : 3.6769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.956597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057340 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169453 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107038 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.192990
|
||
|
||
Printed all double excitations greater than 0.052488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 0.912394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3193355169 8.6895614431
|
||
2 0.8272257599 22.5099579802
|
||
3 0.8579510974 23.3460369447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.957834177207104
|
||
@@ 7 2 -108.449943934265107
|
||
@@ 7 3 -108.419218596738347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2720 % / 1.1620 %
|
||
|
||
||T1||/||T2|| : 8.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.983139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035529 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034341 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062904 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5684 %
|
||
|
||
Double Excitation Contribution (+/-): 15.4781 % / 65.9535 %
|
||
|
||
||T1||/||T2|| : 0.4775
|
||
|
||
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 | 11 | | 0.362425 |
|
||
| 7 1 | 1 2 | 4 | | 0.190716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.526932 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.382226 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.580882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.086182
|
||
|
||
|
||
Printed all double excitations greater than 0.180479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 4.8419 %
|
||
|
||
||T1||/||T2|| : 4.2972
|
||
|
||
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 | 11 | | 0.935949 |
|
||
| 7 1 | 1 2 | 4 | | -0.200238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.119413 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.145816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.194795
|
||
|
||
|
||
Printed all double excitations greater than 0.045331
|
||
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= 0.857951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319433 8.692225
|
||
2 0.828733 22.550984
|
||
3 0.858353 23.356980
|
||
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= 0.858353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319433 8.692222
|
||
2 0.828723 22.550709
|
||
3 0.858352 23.356936
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.418818080776475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 8.3050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.983163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035465 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034254 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062743 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.023909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.3879 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2542 % / 65.3579 %
|
||
|
||
||T1||/||T2|| : 0.4904
|
||
|
||
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 | 11 | | 0.373837 |
|
||
| 7 1 | 1 2 | 4 | | 0.189930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.524570 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.379380 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.578259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.088063
|
||
|
||
|
||
Printed all double excitations greater than 0.179568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 4.7974 %
|
||
|
||
||T1||/||T2|| : 4.3124
|
||
|
||
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 | 11 | | 0.935874 |
|
||
| 7 1 | 1 2 | 4 | | -0.201386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.120957 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.143985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.194830
|
||
|
||
|
||
Printed all double excitations greater than 0.045179
|
||
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= 0.828723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319483 8.693572
|
||
2 0.829514 22.572215
|
||
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= 0.829514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319483 8.693564
|
||
2 0.829496 22.571727
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.447673946183897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2708 % / 1.1561 %
|
||
|
||
||T1||/||T2|| : 8.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.983173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035436 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034226 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062673 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8538 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1262 % / 65.0200 %
|
||
|
||
||T1||/||T2|| : 0.4977
|
||
|
||
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 | 11 | | 0.380247 |
|
||
| 7 1 | 1 2 | 4 | | 0.189362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.523276 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.377744 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.576726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.089115
|
||
|
||
|
||
Printed all double excitations greater than 0.179049
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320303 8.715893
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320303 8.715886
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.956866763021409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 1.1249 %
|
||
|
||
||T1||/||T2|| : 8.4262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.983366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034920 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033492 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061389 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023570
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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= 1.065523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4049257445 11.0185900098
|
||
2 0.4179817073 11.3738608299
|
||
3 0.9606610934 26.1409181092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.872243949647867
|
||
@@ 8 2 -108.859187986842173
|
||
@@ 8 3 -108.316508600696949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9813 %
|
||
|
||
Double Excitation Contribution : 2.0187 %
|
||
|
||
||T1||/||T2|| : 6.9669
|
||
|
||
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 | 7 | | 0.694419 |
|
||
| 7 2 | 1 1 | 4 | | -0.694419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007317 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007317 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009677 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010401 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009677 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010401 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012854 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008465 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017056 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014580 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013010 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021015 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014097 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015379 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006439 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013839 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007565 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006439 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012854 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008465 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013010 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021015 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017056 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014580 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014097 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013839 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007565 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015379 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009714 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007781 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009714 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007781 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022091 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006422 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022091 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010997 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007080 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008234 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014263 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005837 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008338 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009653 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006212 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010665 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014263 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011209 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005879 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009443 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006390 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006390 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006448 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005684 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011209 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009443 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022246 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006544 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005684 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022246 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006448 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010658 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006422 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022091 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022091 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010997 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007080 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008234 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005837 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008338 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009653 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006212 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010665 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014263 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014263 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006448 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011209 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005879 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009443 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009443 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005684 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011209 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006544 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022246 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006390 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006390 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006448 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005684 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022246 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010658 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012854 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010695 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014097 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006075 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012689 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016023 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008465 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008718 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005976 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019239 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011770 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007407 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007116 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017131 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007107 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020778 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008465 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010695 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012854 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017131 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012689 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008718 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005976 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020778 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011770 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007407 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007116 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007107 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014097 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019239 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006075 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.197971
|
||
|
||
Printed all double excitations greater than 0.005683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3250 %
|
||
|
||
Double Excitation Contribution : 3.6750 %
|
||
|
||
||T1||/||T2|| : 5.1196
|
||
|
||
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 | 7 | | 0.689556 |
|
||
| 7 2 | 1 1 | 4 | | 0.689556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046956 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078378 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046956 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196291
|
||
|
||
Printed all double excitations greater than 0.038341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0286 %
|
||
|
||
Double Excitation Contribution : 99.9714 %
|
||
|
||
||T1||/||T2|| : 0.0169
|
||
|
||
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 | 7 | | 0.011662 |
|
||
| 7 2 | 1 1 | 4 | | -0.011663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682933 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.003385
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
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= 0.960661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405537 11.035216
|
||
2 0.418735 11.394367
|
||
3 0.964181 26.236702
|
||
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= 0.964181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405518 11.034704
|
||
2 0.418712 11.393734
|
||
3 0.964067 26.233602
|
||
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= 0.964067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405519 11.034721
|
||
2 0.418713 11.393754
|
||
3 0.964071 26.233703
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.313098830696418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9815 %
|
||
|
||
Double Excitation Contribution : 2.0185 %
|
||
|
||
||T1||/||T2|| : 6.9671
|
||
|
||
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 | 7 | | 0.694402 |
|
||
| 7 2 | 1 1 | 4 | | -0.694402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007322 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007322 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009681 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010408 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009681 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010408 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012846 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008457 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017105 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014643 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013050 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021063 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014088 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015373 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006446 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013832 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007568 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006446 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012846 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008457 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013050 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021063 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017105 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014643 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014088 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013832 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007568 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015373 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009724 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007792 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009724 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007792 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022081 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006421 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022081 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010975 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007066 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008231 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014257 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005832 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008336 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009650 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006193 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010664 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014257 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011206 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005873 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009446 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006390 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006390 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006449 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011206 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009446 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022238 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006545 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022238 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006449 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010658 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006421 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022081 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022081 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010975 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007066 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008231 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005832 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008336 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009650 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006193 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010664 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014257 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014257 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006449 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011206 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005873 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009446 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009446 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011206 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006545 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022238 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006390 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006390 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006449 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022238 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010658 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012846 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010771 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014088 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006068 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012630 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016006 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008457 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008669 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005971 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019215 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011758 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007405 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007112 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017190 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007080 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020757 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008457 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010771 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012846 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017190 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012630 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008669 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005971 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020757 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011758 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007405 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007112 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007080 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014088 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019215 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006068 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197971
|
||
|
||
Printed all double excitations greater than 0.005683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3531 %
|
||
|
||
Double Excitation Contribution : 3.6469 %
|
||
|
||
||T1||/||T2|| : 5.1401
|
||
|
||
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 | 7 | | 0.689639 |
|
||
| 7 2 | 1 1 | 4 | | 0.689639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046818 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077532 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046818 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
Printed all double excitations greater than 0.038194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0280 %
|
||
|
||
Double Excitation Contribution : 99.9720 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
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 | 7 | | 0.011556 |
|
||
| 7 2 | 1 1 | 4 | | -0.011556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682971 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.003346
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
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= 0.418713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407971 11.101452
|
||
2 0.421678 11.474455
|
||
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= 0.421678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407960 11.101169
|
||
2 0.421666 11.474113
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.855503774343603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9838 %
|
||
|
||
Double Excitation Contribution : 2.0162 %
|
||
|
||
||T1||/||T2|| : 6.9713
|
||
|
||
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 | 7 | | 0.694340 |
|
||
| 7 2 | 1 1 | 4 | | -0.694340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007343 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007343 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009697 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010439 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009697 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010439 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012809 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008425 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017287 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014861 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013195 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021219 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014049 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015348 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006472 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013798 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007579 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006472 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012809 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008425 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013195 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021219 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017287 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014861 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014049 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013798 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007579 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015348 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009759 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007835 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009759 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007835 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022035 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006412 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022035 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010869 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007000 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008223 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014229 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005805 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008321 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009635 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006115 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010657 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014229 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011191 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005848 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009452 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006388 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006388 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006451 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011191 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009452 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022199 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006550 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022199 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006451 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010653 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006412 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022035 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022035 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010869 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007000 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008223 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005805 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008321 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009635 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006115 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010657 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014229 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014229 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006451 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011191 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005848 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009452 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009452 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011191 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006550 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022199 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006388 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006388 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006451 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022199 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010653 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012809 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011041 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014049 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006033 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012388 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015936 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008425 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008462 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005949 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019111 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011709 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007399 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007093 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017399 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006982 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020661 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008425 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011041 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012809 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017399 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012388 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008462 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005949 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020661 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011709 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007399 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007093 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006982 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014049 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019111 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006033 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
Printed all double excitations greater than 0.005680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4581 %
|
||
|
||
Double Excitation Contribution : 3.5419 %
|
||
|
||
||T1||/||T2|| : 5.2185
|
||
|
||
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 | 7 | | 0.689947 |
|
||
| 7 2 | 1 1 | 4 | | 0.689947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046262 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.074376 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046262 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.074376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196426
|
||
|
||
Printed all double excitations greater than 0.037640
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408008 11.102474
|
||
|
||
Converged root to diff. -0.000048 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.869161261847054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9838 %
|
||
|
||
Double Excitation Contribution : 2.0162 %
|
||
|
||
||T1||/||T2|| : 6.9713
|
||
|
||
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 | 7 | | 0.694340 |
|
||
| 7 2 | 1 1 | 4 | | -0.694340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007343 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007343 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009697 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010439 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009697 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010439 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012809 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008425 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017287 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014861 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013195 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021219 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014049 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015348 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006472 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013798 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007579 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006472 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012809 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008425 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013195 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021219 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017287 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014861 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014049 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013798 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007579 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015348 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009759 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007835 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009759 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007835 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022035 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006412 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022035 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010869 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007000 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008223 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014229 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005805 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008321 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009635 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006115 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010657 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014229 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011191 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005848 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009452 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006388 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006388 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006451 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011191 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009452 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022199 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006550 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022199 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006451 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010653 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006412 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022035 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022035 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010869 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007000 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008223 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005805 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008321 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009635 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006115 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010657 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014229 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014229 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006451 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011191 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005848 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009452 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009452 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011191 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006550 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022199 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006388 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006388 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006451 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022199 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010653 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012809 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011041 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014049 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006033 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012388 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015936 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008425 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008462 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005949 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019111 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011709 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007399 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007093 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017399 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006982 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020661 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008425 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011041 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012809 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017399 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012388 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008462 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005949 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020661 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011709 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007399 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007093 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006982 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014049 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019111 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006033 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
Printed all double excitations greater than 0.005680
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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= 0.885714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3647651854 9.9257656072
|
||
2 0.3945845160 10.7371908689
|
||
3 0.8029138128 21.8483962465
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.912404508706416
|
||
@@ 8 2 -108.882585178111626
|
||
@@ 8 3 -108.474255881375797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0914 % / 0.4544 %
|
||
|
||
||T1||/||T2|| : 13.4986
|
||
|
||
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 | 7 | | 0.697663 |
|
||
| 7 2 | 1 1 | 4 | | 0.697663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003975 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003975 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005130 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005449 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005130 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005449 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003481 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005624 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006498 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009351 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008612 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004222 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007546 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003671 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003481 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006984 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009351 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004244 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008612 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005624 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006498 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003043 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007546 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003671 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004222 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005124 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004075 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005124 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004075 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011389 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003399 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004275 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003718 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005629 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003458 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003706 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007098 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003722 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004227 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004729 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003014 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005466 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004192 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003213 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003055 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005916 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003237 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003369 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004133 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005616 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004683 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005273 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004199 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.004006 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006260 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003135 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003688 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013562 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003553 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004523 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010886 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003801 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005072 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003399 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004275 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003718 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011389 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005629 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003458 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003706 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003722 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004192 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004227 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004729 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003014 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005466 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003213 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007098 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005616 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005916 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004683 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003055 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003801 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003688 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013562 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.004006 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006260 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003135 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010886 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003553 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004523 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003237 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005273 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003369 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004133 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004199 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005072 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004776 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006665 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005052 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007012 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003258 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003100 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005885 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005405 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008144 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003137 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004214 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003816 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003005 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006458 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005921 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003948 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003533 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004337 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005525 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005855 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003709 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010316 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003137 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004214 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004337 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006984 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004244 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005052 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005525 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004776 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006665 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005855 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005885 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003816 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003005 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003043 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010316 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005921 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003948 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003533 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003709 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007012 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006458 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003258 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003100 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005405 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1162 % / 0.9472 %
|
||
|
||
||T1||/||T2|| : 9.6456
|
||
|
||
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 | 7 | | 0.697556 |
|
||
| 7 2 | 1 1 | 4 | | -0.697556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023842 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039720 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023842 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4193 % / 98.4325 %
|
||
|
||
||T1||/||T2|| : 0.1078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | -0.060691 |
|
||
| 8 1 | 1 3 | 3 | | 0.088047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689836 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.021431
|
||
|
||
|
||
Printed all double excitations greater than 0.198848
|
||
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= 0.802914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365096 9.934765
|
||
2 0.395070 10.750401
|
||
3 0.804896 21.902329
|
||
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= 0.804896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365089 9.934574
|
||
2 0.395061 10.750152
|
||
3 0.804850 21.901093
|
||
|
||
Converged root to diff. 0.000045 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.472319302913860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0912 % / 0.4540 %
|
||
|
||
||T1||/||T2|| : 13.5070
|
||
|
||
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 | 7 | | 0.697656 |
|
||
| 7 2 | 1 1 | 4 | | 0.697656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003975 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003975 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005131 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005451 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005131 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005451 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003478 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005628 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006513 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009346 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008620 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004218 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002954 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007538 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003671 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002954 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003478 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006954 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009346 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004234 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008620 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005628 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006513 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003040 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007538 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003671 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004218 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005127 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004078 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005127 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004078 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011382 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003394 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004272 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003718 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005622 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003456 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003704 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004080 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007094 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003720 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004226 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004728 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003006 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005466 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004192 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003213 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003055 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005918 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003236 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003370 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004132 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005613 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004682 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005268 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004197 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003991 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006248 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003135 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003665 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013539 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003552 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004519 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010879 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003062 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003799 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005070 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003394 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004272 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003718 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011382 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005622 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003456 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003704 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004080 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003720 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004192 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004226 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004728 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003006 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005466 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003213 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007094 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003062 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005613 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005918 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004682 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003055 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003799 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003665 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013539 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003991 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006248 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003135 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010879 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003552 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004519 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003236 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005268 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003370 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004132 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004197 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005071 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004774 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006661 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005068 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007008 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003254 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003095 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005873 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005403 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008139 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004210 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003812 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003004 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006450 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005915 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003948 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003532 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004334 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005496 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005870 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003704 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010304 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004210 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004334 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006954 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004234 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005068 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005496 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004774 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006661 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005870 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005873 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003812 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003004 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003040 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010304 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005915 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003948 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003532 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003704 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007008 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006450 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003254 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003095 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005403 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.9412 %
|
||
|
||
||T1||/||T2|| : 9.6741
|
||
|
||
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 | 7 | | 0.697566 |
|
||
| 7 2 | 1 1 | 4 | | -0.697566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023779 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039414 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023779 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4174 % / 98.4282 %
|
||
|
||
||T1||/||T2|| : 0.1081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | -0.060919 |
|
||
| 8 1 | 1 3 | 3 | | 0.088244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689820 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.021488
|
||
|
||
|
||
Printed all double excitations greater than 0.198842
|
||
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= 0.395061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366429 9.971029
|
||
2 0.397034 10.803852
|
||
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= 0.397034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366423 9.970889
|
||
2 0.397028 10.803673
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.880142019284406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0904 % / 0.4520 %
|
||
|
||
||T1||/||T2|| : 13.5405
|
||
|
||
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 | 7 | | 0.697611 |
|
||
| 7 2 | 1 1 | 4 | | 0.697611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003983 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003983 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005136 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005457 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005136 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005457 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003471 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005661 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006559 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009347 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008646 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004210 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002961 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007513 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003670 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002961 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003471 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006852 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009347 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004193 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008646 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005661 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006559 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003023 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007513 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003670 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004210 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005139 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004090 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005139 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004090 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011358 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003378 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004262 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003714 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005587 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003434 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003700 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007081 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003697 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004223 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004721 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002979 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005463 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004183 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003215 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003048 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005926 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003235 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003375 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004130 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005607 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004680 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005246 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004191 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003930 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006200 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003134 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003588 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013425 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003541 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004494 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002947 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010856 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003795 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005067 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003378 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004262 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003714 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011358 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005587 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003434 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003700 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003697 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004183 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004223 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004721 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002979 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005463 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003215 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007081 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005607 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005926 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004680 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003048 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003795 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003588 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013425 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003930 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006200 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002947 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003134 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010856 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003541 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004494 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003235 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005246 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003375 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004130 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004191 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005067 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004769 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006646 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005123 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006993 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003242 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003082 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005799 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005383 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008115 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004197 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003767 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002997 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006421 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005894 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003947 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003526 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004326 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005378 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005923 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003680 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010259 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004197 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004326 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006852 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004193 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005123 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005378 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004769 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006646 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005923 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005799 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003767 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002997 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003023 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010259 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005894 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003947 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003526 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003680 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006993 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006421 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003242 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003082 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005383 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1150 % / 0.9173 %
|
||
|
||
||T1||/||T2|| : 9.7915
|
||
|
||
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 | 7 | | 0.697605 |
|
||
| 7 2 | 1 1 | 4 | | -0.697605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023555 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.038180 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023555 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.038180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020320
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366502 9.973034
|
||
|
||
Converged root to diff. -0.000079 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.910667424810839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0904 % / 0.4520 %
|
||
|
||
||T1||/||T2|| : 13.5405
|
||
|
||
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 | 7 | | 0.697611 |
|
||
| 7 2 | 1 1 | 4 | | 0.697611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003983 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003983 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005136 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005457 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005136 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005457 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003471 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005661 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006559 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009347 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008646 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004210 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002961 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007513 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003670 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002961 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003471 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006852 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009347 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004193 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008646 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005661 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006559 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003023 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007513 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003670 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004210 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005139 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004090 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005139 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004090 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011358 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003378 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004262 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003714 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005587 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003434 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003700 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007081 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003697 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004223 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004721 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002979 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005463 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004183 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003215 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003048 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005926 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003235 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003375 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004130 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005607 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004680 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005246 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004191 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003930 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006200 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003134 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003588 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013425 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003541 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004494 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002947 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010856 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003795 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005067 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003378 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004262 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003714 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011358 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005587 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003434 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003700 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003697 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004183 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004223 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004721 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002979 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005463 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003215 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007081 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005607 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005926 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004680 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003048 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003795 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003588 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013425 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003930 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006200 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002947 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003134 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010856 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003541 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004494 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003235 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005246 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003375 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004130 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004191 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005067 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004769 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006646 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005123 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006993 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003242 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003082 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005799 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005383 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008115 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004197 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003767 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002997 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006421 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005894 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003947 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003526 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004326 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005378 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005923 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003680 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010259 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004197 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004326 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006852 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004193 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005123 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005378 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004769 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006646 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005923 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005799 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003767 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002997 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003023 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010259 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005894 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003947 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003526 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003680 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006993 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006421 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003242 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003082 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005383 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002946
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
Total MP2 energy: -109.2608773120
|
||
Total CC2 energy: -109.2651266355
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9504330 | 25.86260 | 208595.930 | 93.95 |
|
||
| ^1Ag | 2 | 1.0008548 | 27.23465 | 219662.246 | 95.95 |
|
||
| ^1Ag | 3 | 1.0663912 | 29.01798 | 234045.807 | 94.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8840636 | 24.05659 | 194029.529 | 99.07 |
|
||
| ^3Ag | 2 | 0.9671947 | 26.31871 | 212274.698 | 98.76 |
|
||
| ^3Ag | 3 | 0.9992494 | 27.19096 | 219309.890 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5444350 | 14.81483 | 119489.677 | 93.59 |
|
||
| ^1B3u | 2 | 1.0104515 | 27.49579 | 221768.478 | 95.11 |
|
||
| ^1B3u | 3 | 1.0668255 | 29.02980 | 234141.136 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4398185 | 11.96807 | 96528.999 | 98.67 |
|
||
| ^3B3u | 2 | 0.9858263 | 26.82570 | 216363.858 | 98.56 |
|
||
| ^3B3u | 3 | 1.0253614 | 27.90150 | 225040.817 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5444350 | 14.81483 | 119489.677 | 93.59 |
|
||
| ^1B2u | 2 | 1.0104515 | 27.49579 | 221768.478 | 95.11 |
|
||
| ^1B2u | 3 | 1.0668255 | 29.02980 | 234141.136 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4398185 | 11.96807 | 96528.999 | 98.67 |
|
||
| ^3B2u | 2 | 0.9858263 | 26.82570 | 216363.858 | 98.56 |
|
||
| ^3B2u | 3 | 1.0253614 | 27.90150 | 225040.817 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0746739 | 29.24336 | 235863.648 | 96.39 |
|
||
| ^1B1g | 2 | 1.0779562 | 29.33268 | 236584.035 | 96.75 |
|
||
| ^1B1g | 3 | 1.6198852 | 44.07932 | 355523.708 | 6.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0530072 | 28.65378 | 231108.372 | 99.15 |
|
||
| ^3B1g | 2 | 1.0781395 | 29.33767 | 236624.264 | 99.00 |
|
||
| ^3B1g | 3 | 1.6228690 | 44.16051 | 356178.572 | 18.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4384374 | 11.93049 | 96225.876 | 98.17 |
|
||
| ^1B1u | 2 | 0.6501014 | 17.69016 | 142680.769 | 97.89 |
|
||
| ^1B1u | 3 | 0.8297699 | 22.57919 | 182113.445 | 95.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3333093 | 9.06981 | 73152.933 | 99.60 |
|
||
| ^3B1u | 2 | 0.3780560 | 10.28743 | 82973.698 | 99.58 |
|
||
| ^3B1u | 3 | 0.7834555 | 21.31891 | 171948.595 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3777306 | 10.27857 | 82902.294 | 95.84 |
|
||
| ^1B2g | 2 | 0.9162923 | 24.93358 | 201102.923 | 97.12 |
|
||
| ^1B2g | 3 | 1.1107422 | 30.22483 | 243779.724 | 91.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3244378 | 8.82840 | 71205.870 | 98.97 |
|
||
| ^3B2g | 2 | 0.8840901 | 24.05731 | 194035.343 | 99.25 |
|
||
| ^3B2g | 3 | 1.0940928 | 29.77178 | 240125.603 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3777306 | 10.27857 | 82902.294 | 95.84 |
|
||
| ^1B3g | 2 | 0.9162923 | 24.93358 | 201102.923 | 97.12 |
|
||
| ^1B3g | 3 | 1.1107422 | 30.22483 | 243779.724 | 91.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3244378 | 8.82840 | 71205.870 | 98.97 |
|
||
| ^3B3g | 2 | 0.8840901 | 24.05731 | 194035.343 | 99.25 |
|
||
| ^3B3g | 3 | 1.0940928 | 29.77178 | 240125.603 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4186681 | 11.39254 | 91887.021 | 98.55 |
|
||
| ^1Au | 2 | 0.4384373 | 11.93048 | 96225.853 | 98.17 |
|
||
| ^1Au | 3 | 1.2595544 | 34.27422 | 276440.244 | 94.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3780565 | 10.28744 | 82973.811 | 99.58 |
|
||
| ^3Au | 2 | 0.4154818 | 11.30583 | 91187.712 | 99.43 |
|
||
| ^3Au | 3 | 1.2444145 | 33.86224 | 273117.414 | 98.73 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3146936389
|
||
2 ^1Ag -108.2642717896
|
||
3 ^1Ag -108.1987354638
|
||
1 ^3Ag -108.3810630449
|
||
2 ^3Ag -108.2979319370
|
||
3 ^3Ag -108.2658772411
|
||
1 ^1B3u -108.7206916037
|
||
2 ^1B3u -108.2546750914
|
||
3 ^1B3u -108.1983011153
|
||
1 ^3B3u -108.8253081503
|
||
2 ^3B3u -108.2793003509
|
||
3 ^3B3u -108.2397652185
|
||
1 ^1B2u -108.7206916037
|
||
2 ^1B2u -108.2546750914
|
||
3 ^1B2u -108.1983011153
|
||
1 ^3B2u -108.8253081503
|
||
2 ^3B2u -108.2793003509
|
||
3 ^3B2u -108.2397652185
|
||
1 ^1B1g -108.1904527700
|
||
2 ^1B1g -108.1871704449
|
||
3 ^1B1g -107.6452414161
|
||
1 ^3B1g -108.2121194011
|
||
2 ^3B1g -108.1869871520
|
||
3 ^3B1g -107.6422576353
|
||
1 ^1B1u -108.8266892812
|
||
2 ^1B1u -108.6150252098
|
||
3 ^1B1u -108.4353567177
|
||
1 ^3B1u -108.9318173469
|
||
2 ^3B1u -108.8870706458
|
||
3 ^3B1u -108.4816711845
|
||
1 ^1B2g -108.8873959878
|
||
2 ^1B2g -108.3488342896
|
||
3 ^1B2g -108.1543844751
|
||
1 ^3B2g -108.9406888173
|
||
2 ^3B2g -108.3810365540
|
||
3 ^3B2g -108.1710338758
|
||
1 ^1B3g -108.8873959878
|
||
2 ^1B3g -108.3488342896
|
||
3 ^1B3g -108.1543844751
|
||
1 ^3B3g -108.9406888173
|
||
2 ^3B3g -108.3810365540
|
||
3 ^3B3g -108.1710338758
|
||
1 ^1Au -108.8464585580
|
||
2 ^1Au -108.8266893829
|
||
3 ^1Au -108.0055721955
|
||
1 ^3Au -108.8870701296
|
||
2 ^3Au -108.8496448430
|
||
3 ^3Au -108.0207121231
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
Total RSTAR energy: -109.2651266355
|
||
Total CCSD energy: -109.2655806492
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8122366 | 22.10208 | 178265.326 | 1.93 |
|
||
| ^1Ag | 2 | 0.8574341 | 23.33197 | 188185.030 | 7.42 |
|
||
| ^1Ag | 3 | 0.9497205 | 25.84321 | 208439.554 | 88.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8140183 | 22.15056 | 178656.362 | 0.69 |
|
||
| ^3Ag | 2 | 0.8787645 | 23.91240 | 192866.503 | 98.48 |
|
||
| ^3Ag | 3 | 0.9627461 | 26.19765 | 211298.339 | 97.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5269947 | 14.34025 | 115661.963 | 86.38 |
|
||
| ^1B3u | 2 | 0.8741861 | 23.78781 | 191861.674 | 8.63 |
|
||
| ^1B3u | 3 | 0.9384050 | 25.53530 | 205956.097 | 3.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4337936 | 11.80412 | 95206.686 | 98.13 |
|
||
| ^3B3u | 2 | 0.7925045 | 21.56515 | 173934.637 | 3.49 |
|
||
| ^3B3u | 3 | 0.8670953 | 23.59486 | 190305.422 | 3.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5269947 | 14.34025 | 115661.963 | 86.38 |
|
||
| ^1B2u | 2 | 0.8741861 | 23.78781 | 191861.674 | 8.63 |
|
||
| ^1B2u | 3 | 0.9384050 | 25.53530 | 205956.097 | 3.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4337936 | 11.80412 | 95206.686 | 98.13 |
|
||
| ^3B2u | 2 | 0.7925045 | 21.56515 | 173934.637 | 3.49 |
|
||
| ^3B2u | 3 | 0.8670953 | 23.59486 | 190305.422 | 3.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8375490 | 22.79087 | 183820.759 | 0.30 |
|
||
| ^1B1g | 2 | 0.8852754 | 24.08957 | 194295.486 | 0.00 |
|
||
| ^1B1g | 3 | 0.9631098 | 26.20755 | 211378.176 | 20.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8081951 | 21.99211 | 177378.320 | 0.00 |
|
||
| ^3B1g | 2 | 0.8140182 | 22.15056 | 178656.352 | 0.69 |
|
||
| ^3B1g | 3 | 0.8718295 | 23.72369 | 191344.465 | 2.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4273657 | 11.62921 | 93795.922 | 96.80 |
|
||
| ^1B1u | 2 | 0.6520999 | 17.74454 | 143119.387 | 97.08 |
|
||
| ^1B1u | 3 | 0.8326179 | 22.65669 | 182738.510 | 94.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3187286 | 8.67305 | 69952.836 | 99.51 |
|
||
| ^3B1u | 2 | 0.3687416 | 10.03397 | 80929.432 | 99.48 |
|
||
| ^3B1u | 3 | 0.7788052 | 21.19237 | 170927.978 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3756960 | 10.22321 | 82455.749 | 94.27 |
|
||
| ^1B2g | 2 | 0.8977174 | 24.42813 | 197026.198 | 91.00 |
|
||
| ^1B2g | 3 | 0.9612434 | 26.15676 | 210968.528 | 40.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3215987 | 8.75115 | 70582.756 | 98.81 |
|
||
| ^3B2g | 2 | 0.8680993 | 23.62218 | 190525.783 | 97.72 |
|
||
| ^3B2g | 3 | 0.9123940 | 24.82750 | 200247.343 | 26.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3756960 | 10.22321 | 82455.749 | 94.27 |
|
||
| ^1B3g | 2 | 0.8977174 | 24.42813 | 197026.198 | 91.00 |
|
||
| ^1B3g | 3 | 0.9612434 | 26.15676 | 210968.528 | 40.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3215987 | 8.75115 | 70582.756 | 98.81 |
|
||
| ^3B3g | 2 | 0.8680993 | 23.62218 | 190525.783 | 97.72 |
|
||
| ^3B3g | 3 | 0.9123940 | 24.82750 | 200247.343 | 26.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4122015 | 11.21657 | 90467.771 | 98.00 |
|
||
| ^1Au | 2 | 0.4273655 | 11.62921 | 93795.892 | 96.80 |
|
||
| ^1Au | 3 | 1.0655227 | 28.99435 | 233855.201 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3687417 | 10.03397 | 80929.439 | 99.48 |
|
||
| ^3Au | 2 | 0.4025593 | 10.95419 | 88351.546 | 99.09 |
|
||
| ^3Au | 3 | 0.8857141 | 24.10151 | 194391.769 | 1.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4533440534
|
||
2 ^1Ag -108.4081465545
|
||
3 ^1Ag -108.3158601510
|
||
1 ^3Ag -108.4515623610
|
||
2 ^3Ag -108.3868161932
|
||
3 ^3Ag -108.3028345693
|
||
1 ^1B3u -108.7385859627
|
||
2 ^1B3u -108.3913945305
|
||
3 ^1B3u -108.3271756137
|
||
1 ^3B3u -108.8317870673
|
||
2 ^3B3u -108.4730761216
|
||
3 ^3B3u -108.3984853371
|
||
1 ^1B2u -108.7385859627
|
||
2 ^1B2u -108.3913945305
|
||
3 ^1B2u -108.3271756137
|
||
1 ^3B2u -108.8317870673
|
||
2 ^3B2u -108.4730761216
|
||
3 ^3B2u -108.3984853371
|
||
1 ^1B1g -108.4280316380
|
||
2 ^1B1g -108.3803052693
|
||
3 ^1B1g -108.3024708036
|
||
1 ^3B1g -108.4573855488
|
||
2 ^3B1g -108.4515624086
|
||
3 ^3B1g -108.3937511112
|
||
1 ^1B1u -108.8382149780
|
||
2 ^1B1u -108.6134807352
|
||
3 ^1B1u -108.4329627249
|
||
1 ^3B1u -108.9468520744
|
||
2 ^3B1u -108.8968390202
|
||
3 ^3B1u -108.4867754704
|
||
1 ^1B2g -108.8898846102
|
||
2 ^1B2g -108.3678632300
|
||
3 ^1B2g -108.3043372969
|
||
1 ^3B2g -108.9439819484
|
||
2 ^3B2g -108.3974813003
|
||
3 ^3B2g -108.3531866142
|
||
1 ^1B3g -108.8898846102
|
||
2 ^1B3g -108.3678632300
|
||
3 ^1B3g -108.3043372969
|
||
1 ^3B3g -108.9439819484
|
||
2 ^3B3g -108.3974813003
|
||
3 ^3B3g -108.3531866142
|
||
1 ^1Au -108.8533791501
|
||
2 ^1Au -108.8382151155
|
||
3 ^1Au -108.2000579438
|
||
1 ^3Au -108.8968389908
|
||
2 ^3Au -108.8630213808
|
||
3 ^3Au -108.3798665719
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
Total RSTAR energy: -109.2655806492
|
||
Total CC3 energy: -109.2771696941
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7411830 | 20.16862 | 162670.864 | 0.93 |
|
||
| ^1Ag | 2 | 0.7489667 | 20.38042 | 164379.196 | 0.41 |
|
||
| ^1Ag | 3 | 0.7765465 | 21.13090 | 170432.245 | 2.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7457857 | 20.29386 | 163681.038 | 0.40 |
|
||
| ^3Ag | 2 | 0.8756270 | 23.82702 | 192177.918 | 97.90 |
|
||
| ^3Ag | 3 | 0.9135848 | 24.85991 | 200508.686 | 23.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5204396 | 14.16188 | 114223.299 | 80.59 |
|
||
| ^1B3u | 2 | 0.7840681 | 21.33558 | 172083.058 | 11.01 |
|
||
| ^1B3u | 3 | 0.8500706 | 23.13160 | 186568.934 | 1.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4330046 | 11.78265 | 95033.517 | 97.54 |
|
||
| ^3B3u | 2 | 0.7070723 | 19.24042 | 155184.432 | 1.99 |
|
||
| ^3B3u | 3 | 0.7672345 | 20.87751 | 168388.510 | 4.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5204396 | 14.16188 | 114223.299 | 80.59 |
|
||
| ^1B2u | 2 | 0.7840681 | 21.33558 | 172083.058 | 11.01 |
|
||
| ^1B2u | 3 | 0.8500706 | 23.13160 | 186568.934 | 1.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4330046 | 11.78265 | 95033.517 | 97.54 |
|
||
| ^3B2u | 2 | 0.7070723 | 19.24042 | 155184.432 | 1.99 |
|
||
| ^3B2u | 3 | 0.7672345 | 20.87751 | 168388.510 | 4.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7489651 | 20.38038 | 164378.848 | 0.21 |
|
||
| ^1B1g | 2 | 0.8196917 | 22.30494 | 179901.522 | 0.00 |
|
||
| ^1B1g | 3 | 0.8882374 | 24.17017 | 194945.564 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7175854 | 19.52649 | 157491.787 | 0.00 |
|
||
| ^3B1g | 2 | 0.7457853 | 20.29385 | 163680.944 | 0.40 |
|
||
| ^3B1g | 3 | 0.7981597 | 21.71903 | 175175.809 | 1.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4216660 | 11.47412 | 92544.999 | 96.46 |
|
||
| ^1B1u | 2 | 0.6258585 | 17.03048 | 137360.059 | 96.73 |
|
||
| ^1B1u | 3 | 0.8293317 | 22.56726 | 182017.258 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3183592 | 8.66299 | 69871.762 | 99.49 |
|
||
| ^3B1u | 2 | 0.3665088 | 9.97321 | 80439.389 | 99.46 |
|
||
| ^3B1u | 3 | 0.7701124 | 20.95582 | 169020.124 | 93.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3741453 | 10.18101 | 82115.408 | 93.11 |
|
||
| ^1B2g | 2 | 0.8776767 | 23.88280 | 192627.764 | 60.34 |
|
||
| ^1B2g | 3 | 0.9035515 | 24.58689 | 198306.627 | 56.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3203029 | 8.71589 | 70298.367 | 98.61 |
|
||
| ^3B2g | 2 | 0.8294957 | 22.57173 | 182053.272 | 19.85 |
|
||
| ^3B2g | 3 | 0.8583516 | 23.35694 | 188386.402 | 94.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3741453 | 10.18101 | 82115.408 | 93.11 |
|
||
| ^1B3g | 2 | 0.8776767 | 23.88280 | 192627.764 | 60.34 |
|
||
| ^1B3g | 3 | 0.9035515 | 24.58689 | 198306.627 | 56.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3203029 | 8.71589 | 70298.367 | 98.61 |
|
||
| ^3B3g | 2 | 0.8294957 | 22.57173 | 182053.272 | 19.85 |
|
||
| ^3B3g | 3 | 0.8583516 | 23.35694 | 188386.402 | 94.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4080084 | 11.10247 | 89547.499 | 97.98 |
|
||
| ^1Au | 2 | 0.4216659 | 11.47411 | 92544.971 | 96.46 |
|
||
| ^1Au | 3 | 0.9640709 | 26.23370 | 211589.095 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3665023 | 9.97303 | 80437.950 | 99.46 |
|
||
| ^3Au | 2 | 0.3970277 | 10.80367 | 87137.502 | 98.97 |
|
||
| ^3Au | 3 | 0.8048504 | 21.90109 | 176644.241 | 1.15 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5359866971
|
||
2 ^1Ag -108.5282029637
|
||
3 ^1Ag -108.5006232397
|
||
1 ^3Ag -108.5313840040
|
||
2 ^3Ag -108.4015426631
|
||
3 ^3Ag -108.3635848898
|
||
1 ^1B3u -108.7567300471
|
||
2 ^1B3u -108.4931015843
|
||
3 ^1B3u -108.4270990774
|
||
1 ^3B3u -108.8441651280
|
||
2 ^3B3u -108.5700973883
|
||
3 ^3B3u -108.5099351818
|
||
1 ^1B2u -108.7567300471
|
||
2 ^1B2u -108.4931015843
|
||
3 ^1B2u -108.4270990774
|
||
1 ^3B2u -108.8441651280
|
||
2 ^3B2u -108.5700973883
|
||
3 ^3B2u -108.5099351818
|
||
1 ^1B1g -108.5282045460
|
||
2 ^1B1g -108.4574780376
|
||
3 ^1B1g -108.3889323410
|
||
1 ^3B1g -108.5595843051
|
||
2 ^3B1g -108.5313844338
|
||
3 ^3B1g -108.4790099732
|
||
1 ^1B1u -108.8555036508
|
||
2 ^1B1u -108.6513112086
|
||
3 ^1B1u -108.4478380357
|
||
1 ^3B1u -108.9588105172
|
||
2 ^3B1u -108.9106608676
|
||
3 ^3B1u -108.5070573378
|
||
1 ^1B2g -108.9030243637
|
||
2 ^1B2g -108.3994930142
|
||
3 ^1B2g -108.3736182118
|
||
1 ^3B2g -108.9568667630
|
||
2 ^3B2g -108.4476739462
|
||
3 ^3B2g -108.4188180808
|
||
1 ^1B3g -108.9030243637
|
||
2 ^1B3g -108.3994930142
|
||
3 ^1B3g -108.3736182118
|
||
1 ^3B3g -108.9568667630
|
||
2 ^3B3g -108.4476739462
|
||
3 ^3B3g -108.4188180808
|
||
1 ^1Au -108.8691612618
|
||
2 ^1Au -108.8555037743
|
||
3 ^1Au -108.3130988307
|
||
1 ^3Au -108.9106674248
|
||
2 ^3Au -108.8801420193
|
||
3 ^3Au -108.4723193029
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1878.138 413.514
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:52 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 31 minutes 18 seconds
|
||
Total wall time used in DALTON: 6 minutes 54 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:52 2019
|
||
Host name : nazare090.cluster
|