18662 lines
878 KiB
Plaintext
18662 lines
878 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:22:27 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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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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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.900
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.95000000 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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| 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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* 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
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
||
|
||
|
||
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: 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.077874 0.000000 1.000000 0.000000
|
||
IC 7.077874 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 71402.65 MHz ( 2.381736 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 25.789473684211 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.34 seconds
|
||
Total CPU time used in HERMIT: 0.36 seconds
|
||
Total wall time used in HERMIT: 0.09 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
|
||
-15.723382 -1.394222 -0.453891
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.705435 -0.804733 -0.195938
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.350380
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.350380
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:22:27 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.542259869 3.36D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003989
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.952090040 7.10D-01 -4.10D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.987600
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.970613912 1.29D-01 -1.85D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995749
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.971860478 2.74D-02 -1.25D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995119
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.971930157 3.54D-03 -6.97D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995321
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.971931447 3.04D-04 -1.29D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995309
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.971931453 3.44D-05 -6.68D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995313
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.971931453 5.65D-06 -1.41D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995313
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.971931453 5.69D-07 -3.69D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.971931453361 5.69D-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 -15.64887143 -1.53864796 -0.64109204 0.40994234 0.52863957
|
||
1.04435599 1.56801212 2.02475892 3.07786433 3.86806494
|
||
4.51242547 4.79465926 5.73614481 7.67770143 9.01353020
|
||
11.70622725
|
||
|
||
2 B3u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947
|
||
4.09419252 5.42130945 5.59872523
|
||
|
||
3 B2u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947
|
||
4.09419252 5.42130945 5.59872523
|
||
|
||
4 B1g 1.04435599 3.86806494 4.79465926
|
||
|
||
5 B1u -15.64238538 -0.74715464 0.42451740 0.75066096 1.23478419
|
||
1.54829633 1.91854795 2.50218632 4.59417243 4.91536632
|
||
5.24632504 5.53744889 6.34485232 11.47631799 12.11478548
|
||
29.20856504
|
||
|
||
6 B2g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417
|
||
4.70876881 6.35039916 7.29593265
|
||
|
||
7 B3g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417
|
||
4.70876881 6.35039916 7.29593265
|
||
|
||
8 Au 1.54829633 4.91536632 5.53744889
|
||
|
||
E(LUMO) : 0.20747811 au (symmetry 6)
|
||
- E(HOMO) : -0.64109204 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.84857015 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.153 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.971931453361
|
||
@ Nuclear repulsion: 25.789473684211
|
||
@ Electronic energy: -134.761405137572
|
||
|
||
@ Final gradient norm: 0.000000569178
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:22:27 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7037 -0.0345 0.0141 0.0395 0.0524 0.0000 -0.2065
|
||
2 N :s -0.0088 0.5998 0.2657 -0.1553 0.1626 0.0000 -1.1823
|
||
3 N :s 0.0048 -0.0065 -0.0164 -0.5468 0.0735 -0.0000 0.8466
|
||
4 N :s 0.0000 -0.1386 0.2059 2.1411 0.0966 -0.0000 -1.3197
|
||
5 N :pz -0.0060 -0.4121 0.7212 -0.1462 -0.1082 0.0000 0.2908
|
||
6 N :pz 0.0038 0.1002 -0.0844 -0.0956 -0.7759 -0.0000 -0.8821
|
||
7 N :pz 0.0022 0.1191 -0.1007 -0.1281 1.4657 -0.0000 0.9516
|
||
8 N :dxx 0.0005 -0.0047 0.0036 -0.0581 -0.0080 -0.0027 0.1026
|
||
9 N :dyy 0.0005 -0.0047 0.0036 -0.0581 -0.0080 0.0027 0.1026
|
||
10 N :dzz 0.0011 0.0151 -0.0136 -0.0696 0.0347 -0.0000 0.1150
|
||
11 N :dxx 0.0015 -0.0084 -0.0041 -0.4058 0.0588 0.2967 0.8349
|
||
12 N :dyy 0.0015 -0.0084 -0.0041 -0.4058 0.0588 -0.2967 0.8349
|
||
13 N :dzz 0.0011 0.0037 -0.0142 -0.4510 -0.0540 -0.0000 0.1118
|
||
14 N :fxxz -0.0001 -0.0013 0.0001 0.0003 0.0498 -0.0013 0.0319
|
||
15 N :fyyz -0.0001 -0.0013 0.0001 0.0003 0.0498 0.0013 0.0319
|
||
16 N :fzzz -0.0001 -0.0052 0.0032 0.0077 0.0679 0.0000 0.0791
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5413 -0.2570 0.0000 -0.3250 -0.0000 -0.6162
|
||
2 N :s 2.4622 -1.0758 0.0000 -1.1882 -0.0000 -1.9198
|
||
3 N :s -0.3379 -0.2124 -0.0000 0.8383 0.0000 0.9824
|
||
4 N :s 0.0558 0.8013 -0.0000 -0.1549 -0.0000 0.0421
|
||
5 N :pz 1.1131 2.1297 -0.0000 0.0456 0.0000 -0.1861
|
||
6 N :pz -1.9131 -3.6633 0.0000 -1.2834 -0.0000 4.2045
|
||
7 N :pz 0.4705 -0.5974 0.0000 0.6642 -0.0000 -0.3610
|
||
8 N :dxx -0.0675 0.0063 -0.1189 -0.1014 0.3931 0.0823
|
||
9 N :dyy -0.0675 0.0063 0.1189 -0.1014 -0.3931 0.0823
|
||
10 N :dzz -0.0387 -0.0089 0.0000 0.5643 -0.0000 0.2250
|
||
11 N :dxx -0.2634 -0.2165 0.1087 0.4609 -0.1582 0.3653
|
||
12 N :dyy -0.2634 -0.2165 -0.1087 0.4609 0.1582 0.3653
|
||
13 N :dzz -0.9504 0.4807 -0.0000 -0.2515 0.0000 0.1046
|
||
14 N :fxxz 0.1102 0.1667 0.2831 0.1290 0.1115 -0.6190
|
||
15 N :fyyz 0.1102 0.1667 -0.2831 0.1290 -0.1115 -0.6190
|
||
16 N :fzzz 0.1696 0.3562 -0.0000 0.2621 -0.0000 -0.6672
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676
|
||
2 N :px -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330
|
||
3 N :px -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964
|
||
4 N :dxz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445
|
||
5 N :dxz -0.0377 0.0469 0.6837 0.0222 -0.0000 -0.3669 0.2128
|
||
6 N :fxxx -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704
|
||
7 N :fxyy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704
|
||
8 N :fxzz 0.0066 0.0695 -0.0254 -0.3836 -0.0000 -0.1725 -0.6978
|
||
|
||
Orbital 8
|
||
1 N :px 0.9405
|
||
2 N :px -2.4592
|
||
3 N :px -0.1126
|
||
4 N :dxz -0.5104
|
||
5 N :dxz 0.3591
|
||
6 N :fxxx 0.4410
|
||
7 N :fxyy 0.4410
|
||
8 N :fxzz -0.1072
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676
|
||
2 N :py -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330
|
||
3 N :py -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964
|
||
4 N :dyz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445
|
||
5 N :dyz -0.0377 0.0469 0.6837 0.0222 0.0000 -0.3669 0.2128
|
||
6 N :fxxy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704
|
||
7 N :fyyy -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704
|
||
8 N :fyzz 0.0066 0.0695 -0.0254 -0.3836 0.0000 -0.1725 -0.6978
|
||
|
||
Orbital 8
|
||
1 N :py 0.9405
|
||
2 N :py -2.4592
|
||
3 N :py -0.1126
|
||
4 N :dyz -0.5104
|
||
5 N :dyz 0.3591
|
||
6 N :fxxy 0.4410
|
||
7 N :fyyy 0.4410
|
||
8 N :fyzz -0.1072
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0053 -0.2377 0.7862
|
||
2 N :dxy 0.5935 0.2174 -0.3165
|
||
3 N :fxyz -0.0027 0.5662 0.2231
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7050 0.0010 -0.0423 -0.0358 -0.0604 -0.0000 0.1375
|
||
2 N :s -0.0072 0.6257 -0.4335 -0.0116 0.2486 -0.0000 0.9671
|
||
3 N :s 0.0040 0.0044 -0.1618 0.9121 0.1403 0.0000 -1.6558
|
||
4 N :s -0.0029 0.0331 -6.1531 -18.0242 -9.1919 0.0000 8.5130
|
||
5 N :pz -0.0048 0.3481 -0.0305 0.1863 -0.5562 0.0000 0.7686
|
||
6 N :pz 0.0036 -0.0225 0.0956 1.0150 0.4644 -0.0000 0.3390
|
||
7 N :pz 0.0021 -0.0210 3.4908 5.7371 3.7232 -0.0000 -2.0527
|
||
8 N :dxx 0.0004 0.0022 -0.0234 0.0933 0.0277 0.0118 -0.1826
|
||
9 N :dyy 0.0004 0.0022 -0.0234 0.0933 0.0277 -0.0118 -0.1826
|
||
10 N :dzz 0.0013 -0.0013 -0.0093 0.0539 -0.0306 -0.0000 -0.1390
|
||
11 N :dxx 0.0014 0.0063 -0.0494 0.8172 0.3691 -0.4795 -1.2794
|
||
12 N :dyy 0.0014 0.0063 -0.0494 0.8172 0.3691 0.4795 -1.2794
|
||
13 N :dzz 0.0016 -0.0014 -0.2639 0.4395 -0.4040 0.0000 -1.4874
|
||
14 N :fxxz -0.0000 0.0012 0.0149 -0.0358 0.0054 0.0086 0.0384
|
||
15 N :fyyz -0.0000 0.0012 0.0149 -0.0358 0.0054 -0.0086 0.0384
|
||
16 N :fzzz -0.0004 0.0013 0.0234 0.0086 0.0427 0.0000 0.0283
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.3584 -0.1326 -0.0000 -0.0589 0.0000
|
||
2 N :s 1.9190 -0.0632 -0.0000 -0.2070 0.0000
|
||
3 N :s -0.2377 2.2030 0.0000 0.2794 -0.0000
|
||
4 N :s 8.4376 -0.9034 -0.0000 2.3471 0.0000
|
||
5 N :pz -1.4755 1.2372 -0.0000 -1.1738 0.0000
|
||
6 N :pz 0.1885 -3.3387 0.0000 0.3879 -0.0000
|
||
7 N :pz -2.7005 -0.9265 0.0000 -0.3752 -0.0000
|
||
8 N :dxx -0.0055 0.2905 -0.3957 0.1038 -0.1533
|
||
9 N :dyy -0.0055 0.2905 0.3957 0.1038 0.1533
|
||
10 N :dzz -0.0950 0.2798 0.0000 0.0323 -0.0000
|
||
11 N :dxx -0.7294 0.6660 0.3265 -0.2469 -0.1270
|
||
12 N :dyy -0.7294 0.6660 -0.3265 -0.2469 0.1270
|
||
13 N :dzz 0.2940 1.7656 -0.0000 0.1474 0.0000
|
||
14 N :fxxz -0.0968 -0.0720 -0.1644 0.3727 0.4931
|
||
15 N :fyyz -0.0968 -0.0720 0.1644 0.3727 -0.4931
|
||
16 N :fzzz -0.0586 -0.2488 -0.0000 -0.2037 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361
|
||
2 N :px -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298
|
||
3 N :px 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462
|
||
4 N :dxz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546
|
||
5 N :dxz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593
|
||
6 N :fxxx 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471
|
||
7 N :fxyy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471
|
||
8 N :fxzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131
|
||
|
||
Orbital 8
|
||
1 N :px 0.2493
|
||
2 N :px -1.5006
|
||
3 N :px -0.3989
|
||
4 N :dxz 1.0302
|
||
5 N :dxz 1.2535
|
||
6 N :fxxx 0.1103
|
||
7 N :fxyy 0.1103
|
||
8 N :fxzz -0.8731
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361
|
||
2 N :py -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298
|
||
3 N :py 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462
|
||
4 N :dyz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546
|
||
5 N :dyz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593
|
||
6 N :fxxy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471
|
||
7 N :fyyy 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471
|
||
8 N :fyzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131
|
||
|
||
Orbital 8
|
||
1 N :py 0.2493
|
||
2 N :py -1.5006
|
||
3 N :py -0.3989
|
||
4 N :dyz 1.0302
|
||
5 N :dyz 1.2535
|
||
6 N :fxxy 0.1103
|
||
7 N :fyyy 0.1103
|
||
8 N :fyzz -0.8731
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0236 -0.7915 0.3065
|
||
2 N :dxy 0.9590 0.6530 0.2540
|
||
3 N :fxyz -0.0171 -0.3289 -0.9862
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:22:27 2019
|
||
Host name : nazare070.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6489
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6424
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3250402151534928
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3248906956387287
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3289105733899618
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3294645457356324
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3294070961423756
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3294063790533528
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3294079552664897
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3294079190320502
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3294078689479676
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3294078686265607
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.329407868627
|
||
Final 2-norm of the CC vector function: 3.13402456D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9719314534
|
||
|
||
Total MP2 energy: -109.3250402152
|
||
|
||
Total CC2 energy: -109.3294078686
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6877499897 18.7146292091
|
||
2 0.7881363973 21.4462823172
|
||
3 0.8160772513 22.2065916295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.641657878964807
|
||
@@ 1 2 -108.541271471311319
|
||
@@ 1 3 -108.513330617350135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0695 %
|
||
|
||
Double Excitation Contribution : 4.9305 %
|
||
|
||
||T1||/||T2|| : 4.3911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.963875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.093370 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.093370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.195007
|
||
|
||
Printed all double excitations greater than 0.044409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7688 %
|
||
|
||
Double Excitation Contribution : 3.2312 %
|
||
|
||
||T1||/||T2|| : 5.4725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.720311 |
|
||
| 2 2 | 1 1 | 27 | | -0.324267 |
|
||
| 3 3 | 1 1 | 34 | | -0.324267 |
|
||
| 5 5 | 1 1 | 41 | | 0.478540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.037882 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.047688 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.050925 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.050925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196742
|
||
|
||
Printed all double excitations greater than 0.035951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6326 %
|
||
|
||
Double Excitation Contribution : 7.3674 %
|
||
|
||
||T1||/||T2|| : 3.5459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.552846 |
|
||
| 5 5 | 1 1 | 41 | | 0.780542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.112532 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.112532 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.082053 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.082053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.192492
|
||
|
||
Printed all double excitations greater than 0.054286
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6364464831 17.3185897803
|
||
2 0.7414526306 20.1759524058
|
||
3 0.7985539900 21.7297594345
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.692961385541437
|
||
@@ 1 2 -108.587955237988922
|
||
@@ 1 3 -108.530853878618672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4509 % / 0.8818 %
|
||
|
||
||T1||/||T2|| : 8.6044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.958966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.029822 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.029822 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041079 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
|
||
Printed all double excitations greater than 0.023089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2857 % / 0.7002 %
|
||
|
||
||T1||/||T2|| : 10.0212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.736840 |
|
||
| 5 5 | 1 1 | 41 | | -0.627457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.021206 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.021206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4279 % / 0.7664 %
|
||
|
||
||T1||/||T2|| : 9.0959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.396782 |
|
||
| 2 2 | 1 1 | 27 | | 0.609392 |
|
||
| 3 3 | 1 1 | 34 | | 0.609392 |
|
||
| 5 5 | 1 1 | 41 | | 0.238805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.022314 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.027591 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.027591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.021856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5464596701 14.8699240382
|
||
2 0.7499353967 20.4067802115
|
||
3 0.7569434356 20.5974786525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.782948198533447
|
||
@@ 2 2 -108.579472471952698
|
||
@@ 2 3 -108.572464432981548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1072 %
|
||
|
||
Double Excitation Contribution : 5.8928 %
|
||
|
||
||T1||/||T2|| : 3.9962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.954344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.131181 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.103851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194018
|
||
|
||
Printed all double excitations greater than 0.048550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6518 %
|
||
|
||
Double Excitation Contribution : 3.3482 %
|
||
|
||
||T1||/||T2|| : 5.3728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.798750 |
|
||
| 2 1 | 1 2 | 8 | | 0.568876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.057789 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.042036 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.046705 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.051243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8912 %
|
||
|
||
Double Excitation Contribution : 4.1088 %
|
||
|
||
||T1||/||T2|| : 4.8309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.627845 |
|
||
| 2 1 | 1 2 | 8 | | 0.747084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.043853 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.045860 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.041597 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.068438 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.065435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195848
|
||
|
||
Printed all double excitations greater than 0.040540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4475620591 12.1787831478
|
||
2 0.7180189315 19.5382890141
|
||
3 0.7551902104 20.5497709655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.881845809532578
|
||
@@ 2 2 -108.611388937163611
|
||
@@ 2 3 -108.574217658274407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3260 % / 0.9367 %
|
||
|
||
||T1||/||T2|| : 8.8430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.970131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.033691 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.033669 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.046470 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3482 % / 0.6849 %
|
||
|
||
||T1||/||T2|| : 9.7875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.785895 |
|
||
| 2 1 | 1 2 | 8 | | 0.595189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028375 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.027186 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3552 % / 0.9852 %
|
||
|
||
||T1||/||T2|| : 8.5791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.593342 |
|
||
| 2 1 | 1 2 | 8 | | 0.788620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.025073 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.032519 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198655
|
||
|
||
|
||
Printed all double excitations greater than 0.023156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5464596701 14.8699240382
|
||
2 0.7499353967 20.4067802115
|
||
3 0.7569434356 20.5974786525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.782948198533447
|
||
@@ 3 2 -108.579472471952684
|
||
@@ 3 3 -108.572464432981519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1072 %
|
||
|
||
Double Excitation Contribution : 5.8928 %
|
||
|
||
||T1||/||T2|| : 3.9962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.954344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.103851 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.131181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194018
|
||
|
||
Printed all double excitations greater than 0.048550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6518 %
|
||
|
||
Double Excitation Contribution : 3.3482 %
|
||
|
||
||T1||/||T2|| : 5.3728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.798750 |
|
||
| 3 1 | 1 2 | 8 | | 0.568876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.057789 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.042036 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.051243 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8912 %
|
||
|
||
Double Excitation Contribution : 4.1088 %
|
||
|
||
||T1||/||T2|| : 4.8309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.627845 |
|
||
| 3 1 | 1 2 | 8 | | 0.747084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.043853 |
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.045860 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.041597 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.065435 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.068438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195848
|
||
|
||
Printed all double excitations greater than 0.040540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4475620591 12.1787831478
|
||
2 0.7180189315 19.5382890141
|
||
3 0.7551902104 20.5497709655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.881845809532578
|
||
@@ 3 2 -108.611388937163596
|
||
@@ 3 3 -108.574217658274378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3260 % / 0.9367 %
|
||
|
||
||T1||/||T2|| : 8.8430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.970131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.046470 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.033691 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023252 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.033669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3482 % / 0.6849 %
|
||
|
||
||T1||/||T2|| : 9.7875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.785895 |
|
||
| 3 1 | 1 2 | 8 | | 0.595189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028375 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025410 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.027186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3552 % / 0.9852 %
|
||
|
||
||T1||/||T2|| : 8.5791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.593342 |
|
||
| 3 1 | 1 2 | 8 | | 0.788620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.025073 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034263 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.032519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198655
|
||
|
||
|
||
Printed all double excitations greater than 0.023156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8327625735 22.6606223439
|
||
2 0.8370452977 22.7771611956
|
||
3 1.2098322623 32.9212105183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.496645295099782
|
||
@@ 4 2 -108.492362570971054
|
||
@@ 4 3 -108.119575606354644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1105 %
|
||
|
||
Double Excitation Contribution : 2.8895 %
|
||
|
||
||T1||/||T2|| : 5.7973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.695867 |
|
||
| 3 2 | 1 1 | 7 | | 0.695867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038620 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036531 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.036531 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038620 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.035167 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.035167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.197089
|
||
|
||
Printed all double excitations greater than 0.033997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3049 %
|
||
|
||
Double Excitation Contribution : 2.6951 %
|
||
|
||
||T1||/||T2|| : 6.0087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.696576 |
|
||
| 3 2 | 1 1 | 7 | | 0.696576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.033872 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.033872 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.033872 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.033872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.197286
|
||
|
||
Printed all double excitations greater than 0.032834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2971 %
|
||
|
||
Double Excitation Contribution : 4.7029 %
|
||
|
||
||T1||/||T2|| : 4.5015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.975475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.080148 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.081505 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.081505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8191737871 22.2908526560
|
||
2 0.8379352771 22.8013787676
|
||
3 1.1998417050 32.6493536253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.510234081506681
|
||
@@ 4 2 -108.491472591549524
|
||
@@ 4 3 -108.129566163648491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 0.5941 %
|
||
|
||
||T1||/||T2|| : 11.3450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.703098 |
|
||
| 3 2 | 1 1 | 7 | | 0.703098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003930 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.003930 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006666 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004590 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005181 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007804 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.003959 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.004995 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009536 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004469 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009004 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005181 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007804 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.003959 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004590 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006666 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005139 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.008199 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.010263 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.008199 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005139 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.007829 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.011715 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.004995 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009536 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009004 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.004469 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007829 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011715 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004792 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004143 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004986 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | -0.003568 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004241 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005626 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.015500 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.004177 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004284 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003817 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.003624 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014450 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004864 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.009236 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009308 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010842 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004279 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005041 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007186 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004401 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007409 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010598 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004450 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005064 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004468 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003820 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.004864 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.009236 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009308 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.010842 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003817 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.003624 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.004792 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004143 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004279 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.005041 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.007409 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.010598 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004450 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.005064 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.004468 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003820 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004177 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004284 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004986 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | 0.003568 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.004241 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005626 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014450 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004401 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.015500 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007186 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003686 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004560 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008847 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003686 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003695 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004136 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004560 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008847 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004136 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003695 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004187 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004187 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.004364 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.009551 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.004948 |
|
||
| 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | -0.003923 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.012602 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005376 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004019 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.003904 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.015654 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006320 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.003607 |
|
||
| 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.004496 |
|
||
| 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | 0.004276 |
|
||
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.003934 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004116 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.004364 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.004948 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004019 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.003607 |
|
||
| 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | -0.003923 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009551 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015654 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006320 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.003904 |
|
||
| 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | -0.004496 |
|
||
| 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | 0.004276 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.012602 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005376 |
|
||
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | 0.003934 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199228
|
||
|
||
|
||
Printed all double excitations greater than 0.003512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1827 % / 0.6846 %
|
||
|
||
||T1||/||T2|| : 10.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.703102 |
|
||
| 3 2 | 1 1 | 7 | | 0.703102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008354 |
|
||
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003971 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004106 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | -0.003971 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006752 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004710 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.006752 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005094 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009692 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004520 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009208 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.006752 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004710 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006752 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005189 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010217 |
|
||
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005170 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005189 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (+) 699 | 0.004625 |
|
||
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005170 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005189 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006048 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005189 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.007940 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.011937 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005094 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.009692 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.009208 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.004520 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007940 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011937 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.004267 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004846 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004187 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005048 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004267 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005679 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018169 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.004211 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004317 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.004267 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003854 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016047 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004968 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.009401 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009416 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010991 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004319 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005086 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008137 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.003941 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007510 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010743 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004503 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005127 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004507 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003847 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.004968 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.009401 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009416 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.010991 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.003854 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | 0.004846 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004187 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.004319 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.005086 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.007510 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.010743 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.004503 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.005127 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004507 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003847 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004211 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004317 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005048 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004267 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005679 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.016047 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.003941 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018169 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008137 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.003847 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.003847 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003769 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004598 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.009009 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.003769 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004186 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004598 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.009009 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004186 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004229 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.004229 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.005314 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010845 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.008131 |
|
||
| 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | -0.003957 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.012770 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005424 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004073 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.003997 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.017806 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007340 |
|
||
| 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.004533 |
|
||
| 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | 0.004325 |
|
||
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.003984 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004738 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.005314 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.008131 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.004073 |
|
||
| 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | 0.003957 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010845 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017806 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.007340 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.003997 |
|
||
| 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | 0.004533 |
|
||
| 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | -0.004325 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.012770 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005424 |
|
||
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | -0.003984 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.003725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3799 % / 0.9267 %
|
||
|
||
||T1||/||T2|| : 8.6911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.990336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.029813 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.029813 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.040233 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.040233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198689
|
||
|
||
|
||
Printed all double excitations greater than 0.022861
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4731894508 12.8761399485
|
||
2 0.6430004428 17.4969320958
|
||
3 0.7077379303 19.2585287422
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.856218417876065
|
||
@@ 5 2 -108.686407425839860
|
||
@@ 5 3 -108.621669938294133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8809 %
|
||
|
||
Double Excitation Contribution : 2.1191 %
|
||
|
||
||T1||/||T2|| : 6.7963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.687676 |
|
||
| 7 3 | 1 1 | 37 | | -0.687676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.030880 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.030880 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.034306 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.034306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.197870
|
||
|
||
Printed all double excitations greater than 0.029114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1711 %
|
||
|
||
Double Excitation Contribution : 2.8289 %
|
||
|
||
||T1||/||T2|| : 5.8609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.383604 |
|
||
| 6 2 | 1 1 | 29 | | 0.620227 |
|
||
| 7 3 | 1 1 | 37 | | 0.620227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | 824 | 0.012446 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | 878 | -0.012079 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.010518 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.009141 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | 783 | -0.011344 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | 892 | 0.007862 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | 899 | 0.007862 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | 790 | -0.011344 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.009894 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.029321 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 28 | 1543 | -0.007869 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | -0.014507 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | 1547 | -0.022863 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | 1555 | 0.010828 |
|
||
| 5 2 1 2 | 4 2 2 1 | 18 28 | 1557 | 0.007326 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | 1567 | 0.010946 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | 1600 | 0.019834 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | 1602 | 0.008462 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | 1607 | 0.015879 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | 1608 | -0.007362 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | 1513 | 0.007425 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | 0.025325 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | 0.024977 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | 0.011253 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | -0.018627 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | 1530 | 0.007094 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.017778 |
|
||
| 1 2 5 2 | 10 2 1 1 | 54 28 | 1593 | 0.025444 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | 1594 | -0.007419 |
|
||
| 1 2 5 2 | 12 2 1 1 | 56 28 | 1595 | 0.009607 |
|
||
| 1 2 5 2 | 7 3 1 1 | 51 29 | 1647 | 0.007528 |
|
||
| 1 2 5 2 | 6 4 1 1 | 50 30 | 1703 | -0.007021 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | 1945 | 0.007425 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | 0.025325 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | -0.018627 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | 1962 | 0.007094 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | 1999 | 0.010946 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | 0.024977 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | 0.011253 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.014507 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | 1972 | -0.022863 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | 2025 | 0.019834 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | 2027 | 0.008462 |
|
||
| 6 3 2 3 | 6 4 1 1 | 34 37 | 2086 | 0.007528 |
|
||
| 6 3 2 3 | 5 5 1 1 | 33 38 | 2142 | -0.007021 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.017778 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.029321 |
|
||
| 7 3 3 3 | 8 2 1 1 | 44 35 | 1982 | -0.007869 |
|
||
| 7 3 3 3 | 1 3 1 1 | 37 36 | 2032 | 0.025444 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | 2033 | -0.007419 |
|
||
| 7 3 3 3 | 3 3 1 1 | 39 36 | 2034 | 0.009607 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | 2039 | 0.015879 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | 1987 | 0.010828 |
|
||
| 1 3 5 3 | 7 2 1 1 | 51 35 | 1989 | 0.007326 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | 2040 | -0.007362 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | 2403 | -0.016702 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | 2404 | 0.011461 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | 2410 | -0.016702 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | 2411 | 0.011461 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.012876 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | 2418 | 0.009972 |
|
||
| 7 5 3 5 | 4 2 1 1 | 40 42 | 2377 | -0.008752 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.029423 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | 3079 | -0.008312 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | 3087 | 0.007680 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.033107 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | 3414 | 0.010705 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | 3451 | 0.010645 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | 3095 | 0.010108 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | 3106 | 0.010108 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.027454 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | 3110 | 0.010537 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | 3397 | 0.008593 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | 3435 | 0.006976 |
|
||
| 5 1 2 2 | 7 2 1 1 | 23 16 | 3701 | -0.006862 |
|
||
| 5 1 2 2 | 5 4 1 1 | 21 18 | 3779 | -0.008423 |
|
||
| 5 1 2 2 | 3 5 1 1 | 19 19 | 3817 | 0.012351 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | 3828 | 0.007119 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | 3790 | -0.008423 |
|
||
| 6 4 1 3 | 8 3 1 1 | 8 30 | 4246 | -0.012351 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | 4235 | -0.007119 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.014846 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | 4401 | 0.011195 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | 4347 | -0.008476 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | 4599 | -0.008312 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | 4607 | 0.007680 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | 4613 | 0.010108 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | 4920 | 0.008593 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033107 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | 4934 | 0.010705 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | 4971 | 0.010645 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | 4618 | -0.010108 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.027454 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | 4630 | 0.010537 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | 4958 | 0.006976 |
|
||
| 5 4 3 2 | 4 2 1 1 | 23 16 | 5221 | -0.012351 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | 5226 | 0.007119 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | 5411 | -0.008423 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | 5449 | -0.007119 |
|
||
| 7 1 1 3 | 8 5 2 1 | 16 22 | 5454 | 0.012351 |
|
||
| 8 1 2 3 | 2 4 1 1 | 18 21 | 5416 | 0.008423 |
|
||
| 5 1 3 3 | 1 2 1 1 | 20 19 | 5338 | -0.006862 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.014846 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | 5921 | 0.011195 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | 5870 | -0.008476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.197151
|
||
|
||
Printed all double excitations greater than 0.006728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8200 %
|
||
|
||
Double Excitation Contribution : 5.1800 %
|
||
|
||
||T1||/||T2|| : 4.2784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.946716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060421 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.052295 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090813 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.194751
|
||
|
||
Printed all double excitations greater than 0.045519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3767035801 10.2506258515
|
||
2 0.4178142575 11.3693042898
|
||
3 0.6709899979 18.2585666347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.952704288520366
|
||
@@ 5 2 -108.911593611104180
|
||
@@ 5 3 -108.658417870698486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.3224 %
|
||
|
||
||T1||/||T2|| : 14.5807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.680541 |
|
||
| 7 3 | 1 1 | 37 | | 0.680541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.002824 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.002824 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003827 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003827 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.003892 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003900 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009599 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.004224 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003919 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003121 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003367 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005054 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.002800 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003632 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.002966 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005226 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003389 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004364 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003348 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004152 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.002839 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011724 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003503 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.002800 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003632 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.002966 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003348 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004152 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.002839 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005226 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003389 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004364 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003339 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002883 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009599 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009745 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.004224 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003919 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007943 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003665 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003367 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004414 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003514 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011724 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003892 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003900 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003503 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005054 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003121 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003534 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004096 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003534 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004096 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003822 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002904 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.002908 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003612 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002826 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005889 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005889 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008595 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.002927 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008595 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.002927 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002806 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004429 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003254 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003187 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.002880 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003145 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005080 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003492 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008389 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003380 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004949 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004403 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006844 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008389 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007594 |
|
||
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | 0.002845 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003492 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003939 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003091 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003822 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002904 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.002908 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003612 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002826 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008595 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005889 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.002927 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008595 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002927 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004429 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003254 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002806 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003187 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005889 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008389 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003492 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.002880 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005080 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007594 |
|
||
| 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | -0.002845 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003492 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003380 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004949 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004403 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006844 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008389 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003145 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003939 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003091 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003632 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003632 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009745 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007943 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003665 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004414 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003514 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003339 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.199531
|
||
|
||
|
||
Printed all double excitations greater than 0.002737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1215 % / 0.3716 %
|
||
|
||
||T1||/||T2|| : 14.2054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685905 |
|
||
| 7 3 | 1 1 | 37 | | 0.685905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004069 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004069 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.003960 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003961 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011680 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004052 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003097 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003870 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.009515 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004200 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.004914 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004752 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.002969 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002889 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003884 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.002949 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003809 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.002978 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003285 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004806 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003773 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004413 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003608 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004794 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.002982 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012052 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.002856 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003664 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.002970 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003490 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.002949 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003809 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.002978 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003608 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004794 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.002982 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003285 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004806 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003773 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004413 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.002856 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003884 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.002970 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003490 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008742 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.005503 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011680 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004329 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.009515 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003839 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004200 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.004914 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004052 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012052 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003960 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003961 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003664 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004752 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003097 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003870 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.002969 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002889 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.002975 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003974 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.002975 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003974 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003897 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002946 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.002983 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003649 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002888 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005642 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008608 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.002939 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004673 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002907 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004594 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003394 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003253 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.002815 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003015 |
|
||
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003102 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005205 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003589 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003429 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005158 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008046 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003366 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005724 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.002946 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004468 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007335 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003703 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003865 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003145 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003897 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002946 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.002983 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003649 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002888 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004673 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.002815 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005642 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008608 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002939 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004594 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003394 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002907 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003253 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003703 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003015 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005205 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.003146 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005158 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003589 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003429 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003366 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005724 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004468 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007335 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008046 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.002946 |
|
||
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003102 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003865 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003145 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004373 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004433 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.002814 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003123 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003676 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003925 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004509 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004373 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004433 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.002814 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003123 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008742 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005503 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004329 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003839 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003676 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003925 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.002809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3739 % / 0.8050 %
|
||
|
||
||T1||/||T2|| : 9.1557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.245577 |
|
||
| 5 1 | 1 2 | 15 | | 0.931535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037190 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037190 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.024382 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.024382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.198818
|
||
|
||
|
||
Printed all double excitations greater than 0.021715
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4042979441 11.0015066915
|
||
2 0.8083028551 21.9950395493
|
||
3 0.8484037564 23.0862405793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.925109924554093
|
||
@@ 6 2 -108.521105013483435
|
||
@@ 6 3 -108.481004112274903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7076 %
|
||
|
||
Double Excitation Contribution : 4.2924 %
|
||
|
||
||T1||/||T2|| : 4.7220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.960353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | -0.046786 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.105247 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195661
|
||
|
||
Printed all double excitations greater than 0.041436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5403 %
|
||
|
||
Double Excitation Contribution : 3.4597 %
|
||
|
||
||T1||/||T2|| : 5.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.976206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.041448 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.044699 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.058908 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.053176 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.059523 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.057451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196510
|
||
|
||
Printed all double excitations greater than 0.037201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6773 %
|
||
|
||
Double Excitation Contribution : 5.3227 %
|
||
|
||
||T1||/||T2|| : 4.2175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.965252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.097330 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.096570 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.058261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194604
|
||
|
||
Printed all double excitations greater than 0.046142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3530720268 9.6075785759
|
||
2 0.7920788761 21.5535626211
|
||
3 0.8403908040 22.8681970533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.976335841796526
|
||
@@ 6 2 -108.537328992566259
|
||
@@ 6 3 -108.489017064657432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3048 % / 0.7527 %
|
||
|
||
||T1||/||T2|| : 9.6731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.972800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029063 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040194 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3109 % / 0.7485 %
|
||
|
||
||T1||/||T2|| : 9.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.256624 |
|
||
| 5 2 | 1 1 | 17 | | 0.941050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027972 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.025062 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.027154 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4274 % / 1.1375 %
|
||
|
||
||T1||/||T2|| : 7.9309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.927971 |
|
||
| 5 2 | 1 1 | 17 | | -0.286244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.031807 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.044385 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.034503 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.043019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198429
|
||
|
||
|
||
Printed all double excitations greater than 0.025020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4042979441 11.0015066915
|
||
2 0.8083028551 21.9950395493
|
||
3 0.8484037564 23.0862405793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.925109924554079
|
||
@@ 7 2 -108.521105013483435
|
||
@@ 7 3 -108.481004112274860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7076 %
|
||
|
||
Double Excitation Contribution : 4.2924 %
|
||
|
||
||T1||/||T2|| : 4.7220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.960353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | -0.046786 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083367 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.105247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195661
|
||
|
||
Printed all double excitations greater than 0.041436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5403 %
|
||
|
||
Double Excitation Contribution : 3.4597 %
|
||
|
||
||T1||/||T2|| : 5.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.976206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.044699 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.041448 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.057451 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.053176 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.058908 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.059523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196510
|
||
|
||
Printed all double excitations greater than 0.037201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6773 %
|
||
|
||
Double Excitation Contribution : 5.3227 %
|
||
|
||
||T1||/||T2|| : 4.2175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.965252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.096570 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.058261 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.097330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194604
|
||
|
||
Printed all double excitations greater than 0.046142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3530720268 9.6075785759
|
||
2 0.7920788761 21.5535626211
|
||
3 0.8403908040 22.8681970533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.976335841796526
|
||
@@ 7 2 -108.537328992566245
|
||
@@ 7 3 -108.489017064657403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3048 % / 0.7527 %
|
||
|
||
||T1||/||T2|| : 9.6731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.972800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028938 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040194 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3109 % / 0.7485 %
|
||
|
||
||T1||/||T2|| : 9.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.256624 |
|
||
| 5 3 | 1 1 | 20 | | 0.941050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.027154 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024062 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.025062 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4274 % / 1.1375 %
|
||
|
||
||T1||/||T2|| : 7.9309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.927971 |
|
||
| 5 3 | 1 1 | 20 | | -0.286244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.034503 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.043019 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.031807 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.044385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198429
|
||
|
||
|
||
Printed all double excitations greater than 0.025020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4551063355 12.3840733517
|
||
2 0.4731891870 12.8761327709
|
||
3 1.0267647129 27.9396890958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.874301533123955
|
||
@@ 8 2 -108.856218681645984
|
||
@@ 8 3 -108.302643155730479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2117 %
|
||
|
||
Double Excitation Contribution : 1.7883 %
|
||
|
||
||T1||/||T2|| : 7.4108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.685960 |
|
||
| 7 2 | 1 1 | 7 | | 0.685974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008978 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006383 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.011877 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015301 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007383 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008274 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007241 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020214 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006510 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007383 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.005656 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008274 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009167 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.009781 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007713 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.008454 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009049 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.005516 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.008453 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009049 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.005516 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.009782 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007713 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008978 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006383 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007245 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020215 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006510 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007384 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.005656 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.011874 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015300 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007384 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009167 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.005977 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.005977 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007960 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006056 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006073 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007566 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005899 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018119 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.005363 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012446 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.005999 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018119 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.005363 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.005999 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009591 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007122 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006720 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012446 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.005400 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.017358 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.010267 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010268 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007020 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005400 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.017358 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007019 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008007 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007960 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006056 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006073 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007567 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005899 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012446 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012447 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018120 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.005363 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.005999 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018120 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.005363 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.005999 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009591 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007122 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006720 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010269 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.005400 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005400 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007019 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.010269 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.017358 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.017358 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007020 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008006 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.008978 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.015084 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011888 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007383 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.012412 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010195 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010451 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006974 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007383 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.005434 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.013740 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006383 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006059 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.006651 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.007883 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009167 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009970 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009309 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.005917 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010000 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006117 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.005353 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005936 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.008978 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010453 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006974 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007383 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010196 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006383 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.015086 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011888 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007383 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.006652 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006059 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.007882 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009167 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009969 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009308 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.005916 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009999 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006117 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005935 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.013739 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.012410 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.005434 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.005353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
Printed all double excitations greater than 0.005349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8809 %
|
||
|
||
Double Excitation Contribution : 2.1191 %
|
||
|
||
||T1||/||T2|| : 6.7963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.687677 |
|
||
| 7 2 | 1 1 | 7 | | 0.687675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034301 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197870
|
||
|
||
Printed all double excitations greater than 0.029114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9207 %
|
||
|
||
Double Excitation Contribution : 4.0793 %
|
||
|
||
||T1||/||T2|| : 4.8491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.680247 |
|
||
| 7 2 | 2 1 | 8 | | 0.680561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.048600 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.048617 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.041009 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.046504 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.046485 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.195878
|
||
|
||
Printed all double excitations greater than 0.040395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4178148162 11.3693194924
|
||
2 0.4542140035 12.3597917619
|
||
3 1.0134815865 27.5782368387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.911593052419576
|
||
@@ 8 2 -108.875193865159872
|
||
@@ 8 3 -108.315926282174871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1215 % / 0.3716 %
|
||
|
||
||T1||/||T2|| : 14.2053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.685919 |
|
||
| 7 2 | 1 1 | 7 | | 0.685891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003809 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005097 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007081 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.002813 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004069 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006082 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008561 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.002960 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004069 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003277 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003634 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.004659 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004230 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.004658 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003840 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004230 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003277 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003634 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003974 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003810 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008739 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006080 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.005503 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008560 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004329 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.002961 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005098 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007081 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.002813 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.002975 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003974 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.002975 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003898 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002947 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.002982 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003649 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.002888 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008610 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002814 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.002938 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004674 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002908 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004594 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003396 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003253 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005642 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003015 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003365 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.005722 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.002947 |
|
||
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | 0.003102 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005206 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008047 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005159 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003704 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003926 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004468 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.007337 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003589 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003428 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003866 |
|
||
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003145 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003898 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002947 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.002982 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003649 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.002888 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005642 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004674 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008610 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.002938 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004594 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003395 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002908 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003253 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002814 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003015 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005206 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.003147 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005160 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003589 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003364 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.005723 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004469 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.007337 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003704 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003926 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008047 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003429 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.002946 |
|
||
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | 0.003102 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003866 |
|
||
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003145 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.002950 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004374 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004434 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.002979 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008077 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004329 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004517 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003607 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004792 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004842 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003393 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003675 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006579 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.002814 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003123 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.002982 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003095 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003871 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004510 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003285 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004806 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003774 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004414 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.002856 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004753 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.002970 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002889 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.002949 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004374 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004434 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.002978 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008739 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004841 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.005504 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003392 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004329 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003676 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003606 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004791 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.002814 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003123 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008076 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004329 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003094 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.002982 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003871 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004510 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003285 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004806 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003773 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004413 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.002856 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004752 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.002969 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002889 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006578 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003840 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.002809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1510 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 12.2974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.689847 |
|
||
| 7 2 | 1 1 | 7 | | -0.689825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016820 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2537 % / 0.9030 %
|
||
|
||
||T1||/||T2|| : 9.2441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.683795 |
|
||
| 7 2 | 2 1 | 8 | | 0.683775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.015908 |
|
||
| 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | -0.004934 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019994 |
|
||
| 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | -0.004934 |
|
||
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004772 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007516 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008297 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.017785 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008297 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005798 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007516 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.019992 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.015910 |
|
||
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004772 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007414 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.007136 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009348 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009580 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | 0.006496 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005283 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.009969 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005283 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005587 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | -0.004868 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.004494 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008051 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.007944 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007862 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.005199 |
|
||
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | 0.005029 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | -0.006495 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009347 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009580 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005588 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007413 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.009968 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.007135 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | -0.004869 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005714 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | -0.006958 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.004495 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008050 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007863 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.005200 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.007944 |
|
||
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | 0.005028 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017075 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014901 |
|
||
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004831 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005692 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.012743 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009970 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015073 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.019585 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.004747 |
|
||
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | -0.004562 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.012657 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004479 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006087 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014596 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.006409 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004520 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005448 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.006088 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005771 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.008464 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.010635 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004322 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009414 |
|
||
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | -0.005048 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004423 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005449 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004423 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.019586 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.004748 |
|
||
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | -0.004562 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.005692 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.012743 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009971 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015073 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.017075 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014597 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004479 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006087 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.006410 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004520 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.006088 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005772 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.008464 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.010636 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004322 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009415 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | -0.005048 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.017785 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.012658 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005798 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014902 |
|
||
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.004302
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3294078686265607
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3206749830352607
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3279579039324148
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3289895793129887
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3292704355026359
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3293113709531070
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3293182121524012
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3293197456827812
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3293198122861298
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3293197917020194
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3293197930599234
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.329319793060
|
||
Final 2-norm of the CC vector function: 3.75328754D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9719314534
|
||
|
||
Total RSTAR energy: -109.3294078686
|
||
|
||
Total CCSD energy: -109.3293197931
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6903336478 18.7849341242
|
||
2 0.7801060813 21.2277663016
|
||
3 0.8296790198 22.5767145793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.638986145227506
|
||
@@ 1 2 -108.549213711803404
|
||
@@ 1 3 -108.499640773236990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0012 %
|
||
|
||
Double Excitation Contribution : 5.9988 %
|
||
|
||
||T1||/||T2|| : 3.9585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.958121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.051830 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.050926 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.050926 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.092148 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.092148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.193908
|
||
|
||
Printed all double excitations greater than 0.048985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0953 %
|
||
|
||
Double Excitation Contribution : 5.9047 %
|
||
|
||
||T1||/||T2|| : 3.9920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.650694 |
|
||
| 2 2 | 1 1 | 27 | | -0.335685 |
|
||
| 3 3 | 1 1 | 34 | | -0.335685 |
|
||
| 5 5 | 1 1 | 41 | | 0.533120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.056876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.194006
|
||
|
||
Printed all double excitations greater than 0.048599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6271 %
|
||
|
||
Double Excitation Contribution : 9.3729 %
|
||
|
||
||T1||/||T2|| : 3.1095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.617363 |
|
||
| 5 5 | 1 1 | 41 | | 0.719726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.109539 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.109539 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.078350 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.078350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.190397
|
||
|
||
Printed all double excitations greater than 0.061230
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6375779929 17.3493797297
|
||
2 0.7387753004 20.1030985438
|
||
3 0.7902866237 21.5047929547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.691741800118706
|
||
@@ 1 2 -108.590544492666510
|
||
@@ 1 3 -108.539033169315928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3340 % / 1.0685 %
|
||
|
||
||T1||/||T2|| : 8.3845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.951781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041932 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.198593
|
||
|
||
|
||
Printed all double excitations greater than 0.023686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 1.1099 %
|
||
|
||
||T1||/||T2|| : 8.6419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.739115 |
|
||
| 5 5 | 1 1 | 41 | | -0.617072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.024447 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.024447 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.023130 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.023130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3194 % / 0.7875 %
|
||
|
||
||T1||/||T2|| : 9.4521
|
||
|
||
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 | 27 | | 0.679111 |
|
||
| 3 3 | 1 1 | 34 | | 0.679111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.025948 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.021272 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.021272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021042
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5355146918 14.5720960298
|
||
2 0.7432243913 20.2241644661
|
||
3 0.7546050004 20.5338465916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.793805101219291
|
||
@@ 2 2 -108.586095401751763
|
||
@@ 2 3 -108.574714792698515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5057 %
|
||
|
||
Double Excitation Contribution : 10.4943 %
|
||
|
||
||T1||/||T2|| : 2.9204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.929226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.207449 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.120909 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.085194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.189215
|
||
|
||
Printed all double excitations greater than 0.064790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9821 %
|
||
|
||
Double Excitation Contribution : 4.0179 %
|
||
|
||
||T1||/||T2|| : 4.8876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.967758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071473 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048800 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195941
|
||
|
||
Printed all double excitations greater than 0.040089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9396 %
|
||
|
||
Double Excitation Contribution : 6.0604 %
|
||
|
||
||T1||/||T2|| : 3.9371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.214775 |
|
||
| 2 1 | 1 2 | 8 | | 0.940591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067252 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.050482 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082738 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.084408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.193845
|
||
|
||
Printed all double excitations greater than 0.049236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4430421774 12.0557909116
|
||
2 0.7134832224 19.4148660909
|
||
3 0.7476320387 20.3441026522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.886277615617004
|
||
@@ 2 2 -108.615836570701759
|
||
@@ 2 3 -108.581687754378393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 1.4170 %
|
||
|
||
||T1||/||T2|| : 7.7233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.967089 |
|
||
| 6 5 | 2 1 | 32 | | 0.202544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035024 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030319 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.062508 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027084 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.030049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 0.8367 %
|
||
|
||
||T1||/||T2|| : 9.4234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.853923 |
|
||
| 2 1 | 1 2 | 8 | | 0.489534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.021771 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.022663 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.025561 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.024438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198883
|
||
|
||
|
||
Printed all double excitations greater than 0.021105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.7343 %
|
||
|
||
||T1||/||T2|| : 6.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.478581 |
|
||
| 2 1 | 1 2 | 8 | | 0.858403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | 0.033660 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.032271 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036753 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.035293 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197983
|
||
|
||
|
||
Printed all double excitations greater than 0.028329
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5355146918 14.5720960298
|
||
2 0.7432243913 20.2241644661
|
||
3 0.7546050004 20.5338465916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.793805101219291
|
||
@@ 3 2 -108.586095401751777
|
||
@@ 3 3 -108.574714792698515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5057 %
|
||
|
||
Double Excitation Contribution : 10.4943 %
|
||
|
||
||T1||/||T2|| : 2.9204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.929226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.120909 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.207449 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.085194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.189215
|
||
|
||
Printed all double excitations greater than 0.064790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9821 %
|
||
|
||
Double Excitation Contribution : 4.0179 %
|
||
|
||
||T1||/||T2|| : 4.8876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.967758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071473 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048800 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195941
|
||
|
||
Printed all double excitations greater than 0.040089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9396 %
|
||
|
||
Double Excitation Contribution : 6.0604 %
|
||
|
||
||T1||/||T2|| : 3.9371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.214775 |
|
||
| 3 1 | 1 2 | 8 | | 0.940591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067252 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.050482 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.084408 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.193845
|
||
|
||
Printed all double excitations greater than 0.049236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4430421774 12.0557909116
|
||
2 0.7134832224 19.4148660909
|
||
3 0.7476320387 20.3441026522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.886277615617004
|
||
@@ 3 2 -108.615836570701759
|
||
@@ 3 3 -108.581687754378393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 1.4170 %
|
||
|
||
||T1||/||T2|| : 7.7233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.967089 |
|
||
| 7 5 | 2 1 | 32 | | 0.202544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.062508 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035024 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027084 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030319 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.030049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 0.8367 %
|
||
|
||
||T1||/||T2|| : 9.4234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.853923 |
|
||
| 3 1 | 1 2 | 8 | | 0.489534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.021771 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.022663 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.025561 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.024438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198883
|
||
|
||
|
||
Printed all double excitations greater than 0.021105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.7343 %
|
||
|
||
||T1||/||T2|| : 6.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.478581 |
|
||
| 3 1 | 1 2 | 8 | | 0.858403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | 0.033660 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.032271 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036753 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038572 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197983
|
||
|
||
|
||
Printed all double excitations greater than 0.028329
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8175632075 22.2470265548
|
||
2 0.8228597221 22.3911520503
|
||
3 0.9008660255 24.5138115412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.511756585576705
|
||
@@ 4 2 -108.506460070910435
|
||
@@ 4 3 -108.428453767574069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4573 %
|
||
|
||
Double Excitation Contribution : 5.5427 %
|
||
|
||
||T1||/||T2|| : 4.1282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.686140 |
|
||
| 3 2 | 1 1 | 7 | | 0.686140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.049540 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.051208 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.049540 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.051208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194378
|
||
|
||
Printed all double excitations greater than 0.047086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2490 %
|
||
|
||
Double Excitation Contribution : 4.7510 %
|
||
|
||
||T1||/||T2|| : 4.4775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.689092 |
|
||
| 3 2 | 1 1 | 7 | | 0.689092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 9 1 | 9 | 0.009206 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012088 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 9 | 305 | -0.009206 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012088 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016787 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.010862 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010118 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016787 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.010118 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.024980 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.012867 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.031719 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.011661 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016787 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.010118 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.010862 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.016787 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.010118 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017692 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017692 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017692 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.017692 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.036429 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.024980 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.031719 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.012867 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.011661 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.036429 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010572 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009749 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010572 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.035923 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.009040 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010572 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009839 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.035923 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.023004 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.023562 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.011261 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.025858 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.010533 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.011502 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010072 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.023004 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.023562 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009839 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009749 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.011261 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.025858 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.010533 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.011502 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010072 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009040 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010572 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.035923 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.035923 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010072 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010072 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.016331 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013571 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014673 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.008896 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.033360 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.012866 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.016331 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013571 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009378 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.009871 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009187 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009378 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014673 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.008896 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.033360 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.012866 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.009871 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009187 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009378 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009378 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013426 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013426 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.032867 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.019090 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037005 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017010 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014741 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012188 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009168 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.041158 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017010 |
|
||
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009677 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.032867 |
|
||
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.023243 |
|
||
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010469 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.032867 |
|
||
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.019090 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.014741 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.032867 |
|
||
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023243 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.041158 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017010 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012188 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009168 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.037005 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017010 |
|
||
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010469 |
|
||
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.195191
|
||
|
||
Printed all double excitations greater than 0.008719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5385 %
|
||
|
||
Double Excitation Contribution : 98.4615 %
|
||
|
||
||T1||/||T2|| : 0.1250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | -0.115148 |
|
||
| 8 5 | 1 1 | 21 | | 0.039661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.444883 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.840547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.024807
|
||
|
||
Printed all double excitations greater than 0.198456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8062604326 21.9394624041
|
||
2 0.8227865391 22.3891606395
|
||
3 0.9287303810 25.2720392240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.523059360483799
|
||
@@ 4 2 -108.506533253911869
|
||
@@ 4 3 -108.400589412091733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1842 % / 1.1222 %
|
||
|
||
||T1||/||T2|| : 8.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.701157 |
|
||
| 3 2 | 1 1 | 7 | | 0.701157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.025487 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.024075 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.025487 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.024075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198689
|
||
|
||
|
||
Printed all double excitations greater than 0.022860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2044 % / 1.3683 %
|
||
|
||
||T1||/||T2|| : 7.9110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.700501 |
|
||
| 3 2 | 1 1 | 7 | | 0.700501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.031895 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.027806 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.031895 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.027806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1126 % / 98.1413 %
|
||
|
||
||T1||/||T2|| : 0.1333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.089706 |
|
||
| 3 2 | 1 1 | 7 | | 0.089706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.478117 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.443777 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.478117 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.443777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9312
|
||
|
||
|
||
Printed all single excitations greater than 0.026428
|
||
|
||
|
||
Printed all double excitations greater than 0.198246
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4616049098 12.5609085549
|
||
2 0.6404279171 17.4269301112
|
||
3 0.7145014493 19.4425734563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.867714883217630
|
||
@@ 5 2 -108.688891875953004
|
||
@@ 5 3 -108.614818343729425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5642 %
|
||
|
||
Double Excitation Contribution : 3.4358 %
|
||
|
||
||T1||/||T2|| : 5.3014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.682362 |
|
||
| 7 3 | 1 1 | 37 | | -0.682362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.038629 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.038629 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060820 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.037124 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060820 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.037124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.196534
|
||
|
||
Printed all double excitations greater than 0.037072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0247 %
|
||
|
||
Double Excitation Contribution : 3.9753 %
|
||
|
||
||T1||/||T2|| : 4.9148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.399520 |
|
||
| 6 2 | 1 1 | 29 | | 0.607350 |
|
||
| 7 3 | 1 1 | 37 | | 0.607350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053156 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.195984
|
||
|
||
Printed all double excitations greater than 0.039876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1925 %
|
||
|
||
Double Excitation Contribution : 5.8075 %
|
||
|
||
||T1||/||T2|| : 4.0273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.934847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.054489 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.069922 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.060316 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.083945 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.083945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.194106
|
||
|
||
Printed all double excitations greater than 0.048198
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3633669965 9.8877189509
|
||
2 0.4079709368 11.1014539081
|
||
3 0.6711126077 18.2619030176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.965952796561965
|
||
@@ 5 2 -108.921348856248741
|
||
@@ 5 3 -108.658207185312676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1454 % / 0.4278 %
|
||
|
||
||T1||/||T2|| : 13.1703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.679569 |
|
||
| 7 3 | 1 1 | 37 | | 0.679569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003087 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003087 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003144 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003999 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003999 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003144 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007980 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004112 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005801 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003330 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003162 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003763 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003559 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006368 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003489 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004652 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003827 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003351 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010924 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003162 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003763 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003827 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003351 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003559 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006368 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003489 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004652 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003162 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003386 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007980 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010262 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007544 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003811 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004274 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003525 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010924 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005801 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004112 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003330 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003162 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003777 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004445 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003777 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004445 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003959 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003370 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003284 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004078 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003228 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003455 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008212 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008212 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010211 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003266 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010211 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003266 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003455 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005177 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004267 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004430 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004837 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005098 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004040 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010653 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008637 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003155 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004521 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004114 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009178 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003437 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003382 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010653 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003382 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007587 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004040 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005223 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003959 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003370 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003284 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004078 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003228 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010211 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003455 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004837 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008212 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003266 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003455 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010211 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003266 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005177 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004267 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004430 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008212 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010653 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003382 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004040 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005098 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007587 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004040 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008637 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004114 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009178 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003437 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010653 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003382 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003155 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004521 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005223 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003763 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003763 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010262 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007544 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003811 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004274 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003525 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.003028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 0.5074 %
|
||
|
||
||T1||/||T2|| : 12.7596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.684942 |
|
||
| 7 3 | 1 1 | 37 | | 0.684942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004113 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004113 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013392 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004521 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004886 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010359 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004808 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005116 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005404 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003672 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003442 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004354 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003717 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003570 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006083 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003786 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004396 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004970 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003674 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010934 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003274 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003369 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003717 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004970 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003674 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003570 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006083 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003786 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004396 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003274 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004354 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003369 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005734 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004002 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013392 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010359 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004808 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005116 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004521 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010934 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005404 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004886 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003672 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003442 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003173 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004102 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003173 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004102 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004094 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003422 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003416 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004044 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003361 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003510 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008166 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010458 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003185 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003322 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004944 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005126 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004455 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004617 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004933 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005032 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003620 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004009 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006183 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010468 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003161 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009208 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003295 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004679 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004195 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009438 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003464 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003308 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003168 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003925 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005138 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004094 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003422 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003416 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004044 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003361 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004944 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004933 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008166 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003510 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010458 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003185 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003322 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005126 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004455 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004617 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003168 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003925 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005032 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006183 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003620 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003161 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009208 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004195 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009438 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003464 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010468 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003308 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003295 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004679 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005138 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004509 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005977 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003375 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005025 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004440 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004951 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004031 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006710 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003346 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004509 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005977 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003375 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005025 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005734 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004440 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004002 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003346 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004951 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004031 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.199389
|
||
|
||
|
||
Printed all double excitations greater than 0.003125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2458 % / 1.0710 %
|
||
|
||
||T1||/||T2|| : 8.6569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.307606 |
|
||
| 1 5 | 2 1 | 46 | | 0.215903 |
|
||
| 5 1 | 1 2 | 15 | | 0.905346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034325 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034325 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.024742 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.024742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4024950078 10.9524463006
|
||
2 0.7993441960 21.7512620321
|
||
3 0.8472171416 23.0539511493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.926824785232739
|
||
@@ 6 2 -108.529975597105775
|
||
@@ 6 3 -108.482102651462000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3380 %
|
||
|
||
Double Excitation Contribution : 5.6620 %
|
||
|
||
||T1||/||T2|| : 4.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.952871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135743 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085694 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.194255
|
||
|
||
Printed all double excitations greater than 0.047590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0620 %
|
||
|
||
Double Excitation Contribution : 4.9380 %
|
||
|
||
||T1||/||T2|| : 4.3876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.967353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.045864 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.045340 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.053120 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.046927 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069870 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048545 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.059134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194999
|
||
|
||
Printed all double excitations greater than 0.044443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4109 %
|
||
|
||
Double Excitation Contribution : 7.5891 %
|
||
|
||
||T1||/||T2|| : 3.4895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.944640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.104061 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.097070 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.062081 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.063542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055097
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3505465527 9.5388569297
|
||
2 0.7846842378 21.3523442773
|
||
3 0.8332391139 22.6735896660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.978773240333709
|
||
@@ 6 2 -108.544635555295187
|
||
@@ 6 3 -108.496080679199366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 0.9836 %
|
||
|
||
||T1||/||T2|| : 9.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.970707 |
|
||
| 6 1 | 2 2 | 10 | | 0.202524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028477 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048222 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 1.0892 %
|
||
|
||
||T1||/||T2|| : 8.5627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.201756 |
|
||
| 5 2 | 1 1 | 17 | | 0.953661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025731 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.023340 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025298 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.030002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2088 % / 2.1311 %
|
||
|
||
||T1||/||T2|| : 6.4603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.920328 |
|
||
| 5 2 | 1 1 | 17 | | -0.223686 |
|
||
| 6 1 | 2 2 | 10 | | -0.268556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.036486 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.048221 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.044561 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.031516 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.047998 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.036007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.197646
|
||
|
||
|
||
Printed all double excitations greater than 0.030594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4024950078 10.9524463006
|
||
2 0.7993441960 21.7512620321
|
||
3 0.8472171416 23.0539511493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.926824785232739
|
||
@@ 7 2 -108.529975597105789
|
||
@@ 7 3 -108.482102651462000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3380 %
|
||
|
||
Double Excitation Contribution : 5.6620 %
|
||
|
||
||T1||/||T2|| : 4.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.952871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085694 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135743 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.194255
|
||
|
||
Printed all double excitations greater than 0.047590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0620 %
|
||
|
||
Double Excitation Contribution : 4.9380 %
|
||
|
||
||T1||/||T2|| : 4.3876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.967353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.045864 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.045340 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048545 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.059134 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.046927 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.053120 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194999
|
||
|
||
Printed all double excitations greater than 0.044443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4109 %
|
||
|
||
Double Excitation Contribution : 7.5891 %
|
||
|
||
||T1||/||T2|| : 3.4895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.944640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.097070 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.104061 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.062081 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.063542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055097
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3505465527 9.5388569297
|
||
2 0.7846842378 21.3523442773
|
||
3 0.8332391139 22.6735896660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.978773240333695
|
||
@@ 7 2 -108.544635555295187
|
||
@@ 7 3 -108.496080679199366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 0.9836 %
|
||
|
||
||T1||/||T2|| : 9.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.970707 |
|
||
| 7 1 | 2 2 | 10 | | 0.202524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026568 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048222 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 1.0892 %
|
||
|
||
||T1||/||T2|| : 8.5627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.201756 |
|
||
| 5 3 | 1 1 | 20 | | 0.953661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025298 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.030002 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025731 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.023340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2088 % / 2.1311 %
|
||
|
||
||T1||/||T2|| : 6.4603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.920328 |
|
||
| 5 3 | 1 1 | 20 | | -0.223686 |
|
||
| 7 1 | 2 2 | 10 | | -0.268556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.044561 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.031516 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.036486 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.048221 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.036007 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.047998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.197646
|
||
|
||
|
||
Printed all double excitations greater than 0.030594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4470023988 12.1635540177
|
||
2 0.4616050348 12.5609119563
|
||
3 1.0089838461 27.4558470989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.882317394215320
|
||
@@ 8 2 -108.867714758218469
|
||
@@ 8 3 -108.320335946921702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6020 %
|
||
|
||
Double Excitation Contribution : 2.3980 %
|
||
|
||
||T1||/||T2|| : 6.3797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.683339 |
|
||
| 7 2 | 1 1 | 7 | | 0.683339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011755 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010230 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.015121 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014181 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009676 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008036 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007697 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021329 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006557 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009676 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008036 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013538 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012571 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007401 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009592 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009222 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009592 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009222 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012571 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007401 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007955 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011755 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010230 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007697 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021329 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006557 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009676 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.015121 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014181 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009676 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013538 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007955 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008094 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007071 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006965 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007804 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006711 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020599 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.006312 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006510 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016475 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006443 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.020599 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.006312 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006443 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006510 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009794 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009045 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009260 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016475 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006281 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006281 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021607 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006755 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012334 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012334 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008144 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021607 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006755 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008144 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011011 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008094 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007071 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006965 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007804 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006711 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006510 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016475 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016475 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.020599 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.006312 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006443 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020599 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.006312 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006443 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009794 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009045 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006510 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009259 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012334 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006281 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008144 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006281 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012334 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021607 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006755 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021607 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006755 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008144 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011011 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011755 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.011105 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018491 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009676 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013229 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010956 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011343 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009676 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006446 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016208 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010230 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007486 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.006772 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.009726 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013538 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.012096 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008795 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006611 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010887 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007058 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006340 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006820 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011755 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011343 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009676 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010956 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010230 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.011104 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018491 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009676 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.006772 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007486 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.009726 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013538 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.012096 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008795 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006611 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010887 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007058 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006820 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016208 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013229 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006446 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.197587
|
||
|
||
Printed all double excitations greater than 0.006194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5642 %
|
||
|
||
Double Excitation Contribution : 3.4358 %
|
||
|
||
||T1||/||T2|| : 5.3015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.682360 |
|
||
| 7 2 | 1 1 | 7 | | 0.682360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060816 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.037126 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060816 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.037126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.196534
|
||
|
||
Printed all double excitations greater than 0.037072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3235 %
|
||
|
||
Double Excitation Contribution : 8.6765 %
|
||
|
||
||T1||/||T2|| : 3.2443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.662715 |
|
||
| 7 2 | 2 1 | 8 | | 0.662995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.073478 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.073501 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.067569 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.077905 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.077881 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.067545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.191127
|
||
|
||
Printed all double excitations greater than 0.058912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4079714463 11.1014677709
|
||
2 0.4412965807 12.0082908083
|
||
3 0.9330764232 25.3903010498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.921348346799931
|
||
@@ 8 2 -108.888023212348031
|
||
@@ 8 3 -108.396243369827545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 0.5074 %
|
||
|
||
||T1||/||T2|| : 12.7599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.684938 |
|
||
| 7 2 | 1 1 | 7 | | 0.684939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003716 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004562 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006603 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004113 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007541 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008438 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004113 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003128 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003547 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005905 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004236 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005905 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004236 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003128 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003547 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004103 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003716 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005737 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007541 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004002 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008438 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004562 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006603 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003174 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004103 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003174 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004094 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003421 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003416 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004044 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003360 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010458 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003185 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003511 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004930 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003322 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004943 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005125 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004454 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004618 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008164 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003162 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009206 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003294 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004678 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005032 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003168 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010468 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003309 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006183 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003924 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004030 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004195 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.009438 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003464 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003620 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004009 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005138 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004094 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003422 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003416 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004044 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003360 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008164 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004943 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010458 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003185 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003322 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005125 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004454 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003511 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004618 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004930 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005032 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006183 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003168 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003162 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003620 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009206 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004195 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.009438 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003464 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003924 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004030 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010469 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003309 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004009 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003294 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004678 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005138 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004509 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005978 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007827 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006539 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.003886 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004966 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005206 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004951 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.007797 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003376 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005025 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003674 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.004885 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006711 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003569 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006084 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003785 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004397 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003274 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005406 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003672 |
|
||
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003153 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003442 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004509 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005978 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005737 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004002 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005206 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004951 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004966 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003376 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005025 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007827 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006539 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003674 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004885 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006711 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003569 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006084 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003785 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004397 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003274 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005406 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003672 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003442 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.007797 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.003886 |
|
||
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.199389
|
||
|
||
|
||
Printed all double excitations greater than 0.003125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 0.8642 %
|
||
|
||
||T1||/||T2|| : 9.9924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.687892 |
|
||
| 7 2 | 1 1 | 7 | | -0.687893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030801 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199006
|
||
|
||
|
||
Printed all double excitations greater than 0.019916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6759 % / 94.3717 %
|
||
|
||
||T1||/||T2|| : 0.2283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | -0.161769 |
|
||
| 8 1 | 1 2 | 4 | | 0.140779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.660535 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.660521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.044508
|
||
|
||
|
||
Printed all double excitations greater than 0.194985
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3293197930599234
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3458838709989323
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3449943728037965
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3454538702613945
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3454780668904789
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3454800890038570
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3454819307353176
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3454826793557402
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3454827566219620
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3454827778274421
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3454827842736847
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.345482784274
|
||
Final 2-norm of the CC vector function: 1.42146895D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9719314534
|
||
|
||
Total RSTAR energy: -109.3293197931
|
||
|
||
Total CC3 energy: -109.3454827843
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.829679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6862236454 18.6730952688
|
||
2 0.7744120940 21.0728250272
|
||
3 0.8128278792 22.1181717162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.659259138877545
|
||
@@ 1 2 -108.571070690255524
|
||
@@ 1 3 -108.532654905122314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9495 %
|
||
|
||
Double Excitation Contribution : 8.0505 %
|
||
|
||
||T1||/||T2|| : 3.3796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062644 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060674 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060674 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108778 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.191781
|
||
|
||
Printed all double excitations greater than 0.056747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6014 %
|
||
|
||
Double Excitation Contribution : 9.3986 %
|
||
|
||
||T1||/||T2|| : 3.1048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.625891 |
|
||
| 2 2 | 1 1 | 27 | | -0.340065 |
|
||
| 3 3 | 1 1 | 34 | | -0.340065 |
|
||
| 5 5 | 1 1 | 41 | | 0.526970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.106969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.190370
|
||
|
||
Printed all double excitations greater than 0.061314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.0763 %
|
||
|
||
Double Excitation Contribution : 45.9237 %
|
||
|
||
||T1||/||T2|| : 1.0851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.475686 |
|
||
| 5 5 | 1 1 | 41 | | 0.551971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.177575 |
|
||
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.177575 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.360306 |
|
||
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.149207 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.360306 |
|
||
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.149207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.147073
|
||
|
||
Printed all double excitations greater than 0.135534
|
||
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= 0.812828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686241 18.673561
|
||
2 0.774458 21.074062
|
||
3 0.813103 22.125647
|
||
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= 0.813103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686241 18.673567
|
||
2 0.774457 21.074049
|
||
3 0.813100 22.125578
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.532382732846216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9645 %
|
||
|
||
Double Excitation Contribution : 8.0355 %
|
||
|
||
||T1||/||T2|| : 3.3830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062556 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060618 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060618 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108663 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.191796
|
||
|
||
Printed all double excitations greater than 0.056694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6386 %
|
||
|
||
Double Excitation Contribution : 9.3614 %
|
||
|
||
||T1||/||T2|| : 3.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.626173 |
|
||
| 2 2 | 1 1 | 27 | | -0.340003 |
|
||
| 3 3 | 1 1 | 34 | | -0.340003 |
|
||
| 5 5 | 1 1 | 41 | | 0.527048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.106341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.190409
|
||
|
||
Printed all double excitations greater than 0.061193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.8846 %
|
||
|
||
Double Excitation Contribution : 45.1154 %
|
||
|
||
||T1||/||T2|| : 1.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.479860 |
|
||
| 5 5 | 1 1 | 41 | | 0.555766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.175948 |
|
||
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.175948 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.355691 |
|
||
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.147791 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.355691 |
|
||
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.147791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.148168
|
||
|
||
Printed all double excitations greater than 0.134336
|
||
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= 0.774457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686275 18.674480
|
||
2 0.774561 21.076864
|
||
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= 0.774561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686275 18.674482
|
||
2 0.774560 21.076859
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.570922451397450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9972 %
|
||
|
||
Double Excitation Contribution : 8.0028 %
|
||
|
||
||T1||/||T2|| : 3.3905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062357 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060467 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060467 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108384 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.191830
|
||
|
||
Printed all double excitations greater than 0.056579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7250 %
|
||
|
||
Double Excitation Contribution : 9.2750 %
|
||
|
||
||T1||/||T2|| : 3.1276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.626776 |
|
||
| 2 2 | 1 1 | 27 | | -0.339922 |
|
||
| 3 3 | 1 1 | 34 | | -0.339922 |
|
||
| 5 5 | 1 1 | 41 | | 0.527205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.061049 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.104806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.190499
|
||
|
||
Printed all double excitations greater than 0.060910
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686364 18.676909
|
||
|
||
Converged root to diff. -0.000089 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.659118985053155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0741 %
|
||
|
||
Double Excitation Contribution : 7.9259 %
|
||
|
||
||T1||/||T2|| : 3.4084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061946 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060150 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060150 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.107806 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.107806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.191911
|
||
|
||
Printed all double excitations greater than 0.056306
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6341516094 17.2561430902
|
||
2 0.7358912424 20.0246193340
|
||
3 0.7842710742 21.3411015248
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.711331174894838
|
||
@@ 1 2 -108.609591541861590
|
||
@@ 1 3 -108.561211710076080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4228 % / 1.3607 %
|
||
|
||
||T1||/||T2|| : 7.4208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048476 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.4205 %
|
||
|
||
||T1||/||T2|| : 7.6542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.735382 |
|
||
| 5 5 | 1 1 | 41 | | -0.616806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026472 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026472 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026837 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026837 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.029030 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.029030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198315
|
||
|
||
|
||
Printed all double excitations greater than 0.025909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4352 % / 0.9882 %
|
||
|
||
||T1||/||T2|| : 8.3219
|
||
|
||
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 | 27 | | 0.680921 |
|
||
| 3 3 | 1 1 | 34 | | 0.680921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030329 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.026061 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.026061 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.026394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023861
|
||
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= 0.784271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634143 17.255902
|
||
2 0.735887 20.024514
|
||
3 0.784280 21.341350
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.561202594121440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4228 % / 1.3608 %
|
||
|
||
||T1||/||T2|| : 7.4206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048478 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.4204 %
|
||
|
||
||T1||/||T2|| : 7.6543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.735390 |
|
||
| 5 5 | 1 1 | 41 | | -0.616820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026471 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026471 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026837 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026837 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.029031 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.029031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198315
|
||
|
||
|
||
Printed all double excitations greater than 0.025909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4352 % / 0.9882 %
|
||
|
||
||T1||/||T2|| : 8.3219
|
||
|
||
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 | 27 | | 0.680923 |
|
||
| 3 3 | 1 1 | 34 | | 0.680923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030329 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.026061 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.026061 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.026394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023861
|
||
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= 0.735887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634199 17.257429
|
||
2 0.735950 20.026222
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.609532640143996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4210 % / 1.3555 %
|
||
|
||
||T1||/||T2|| : 7.4359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048351 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.198216
|
||
|
||
|
||
Printed all double excitations greater than 0.026657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2567 % / 1.4145 %
|
||
|
||
||T1||/||T2|| : 7.6706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.735393 |
|
||
| 5 5 | 1 1 | 41 | | -0.616903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026386 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026386 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026800 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026800 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.028937 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.028937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025855
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.634199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634297 17.260110
|
||
|
||
Converged root to diff. -0.000098 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.711185409843822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4177 % / 1.3447 %
|
||
|
||
||T1||/||T2|| : 7.4660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.948829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048094 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.198230
|
||
|
||
|
||
Printed all double excitations greater than 0.026551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.754605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5297702523 14.4157818781
|
||
2 0.7352503468 20.0071796764
|
||
3 0.7501053000 20.4114035155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.815712531982797
|
||
@@ 2 2 -108.610232437507591
|
||
@@ 2 3 -108.595377484301636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6566 %
|
||
|
||
Double Excitation Contribution : 15.3434 %
|
||
|
||
||T1||/||T2|| : 2.3489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.902952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261894 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152955 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184018
|
||
|
||
Printed all double excitations greater than 0.078341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0048 %
|
||
|
||
Double Excitation Contribution : 4.9952 %
|
||
|
||
||T1||/||T2|| : 4.3611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.969637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081807 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057839 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047668 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194941
|
||
|
||
Printed all double excitations greater than 0.044700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4275 %
|
||
|
||
Double Excitation Contribution : 8.5725 %
|
||
|
||
||T1||/||T2|| : 3.2658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.948467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080801 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078560 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.064419 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.096550 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.100465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.191235
|
||
|
||
Printed all double excitations greater than 0.058558
|
||
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= 0.750105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.529784 14.416143
|
||
2 0.735264 20.007549
|
||
3 0.750112 20.411586
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.595370786137565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6631 %
|
||
|
||
Double Excitation Contribution : 15.3369 %
|
||
|
||
||T1||/||T2|| : 2.3495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.902990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261833 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152914 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184025
|
||
|
||
Printed all double excitations greater than 0.078325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0049 %
|
||
|
||
Double Excitation Contribution : 4.9951 %
|
||
|
||
||T1||/||T2|| : 4.3611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.969624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081806 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057838 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047655 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194941
|
||
|
||
Printed all double excitations greater than 0.044700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4307 %
|
||
|
||
Double Excitation Contribution : 8.5693 %
|
||
|
||
||T1||/||T2|| : 3.2664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.948468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080777 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078525 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.064401 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.096526 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.100440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.191239
|
||
|
||
Printed all double excitations greater than 0.058547
|
||
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= 0.735264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.529821 14.417157
|
||
2 0.735323 20.009157
|
||
|
||
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.610159778988987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6919 %
|
||
|
||
Double Excitation Contribution : 15.3081 %
|
||
|
||
||T1||/||T2|| : 2.3521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.903151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261533 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152709 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184056
|
||
|
||
Printed all double excitations greater than 0.078251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0106 %
|
||
|
||
Double Excitation Contribution : 4.9894 %
|
||
|
||
||T1||/||T2|| : 4.3638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.969653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081741 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057784 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047613 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194947
|
||
|
||
Printed all double excitations greater than 0.044674
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.529821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530337 14.431213
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530336 14.431185
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.815146489820407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0655 %
|
||
|
||
Double Excitation Contribution : 14.9345 %
|
||
|
||
||T1||/||T2|| : 2.3866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.905232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.257608 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.150348 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.112173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.184462
|
||
|
||
Printed all double excitations greater than 0.077290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.747632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4417947836 12.0218475978
|
||
2 0.7077353258 19.2584578695
|
||
3 0.7409757022 20.1629745215
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.903688000699475
|
||
@@ 2 2 -108.637747458468084
|
||
@@ 2 3 -108.604507082121074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2966 % / 1.9323 %
|
||
|
||
||T1||/||T2|| : 6.6231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964020 |
|
||
| 6 5 | 2 1 | 32 | | 0.203086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040710 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036946 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079274 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031310 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.040006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
|
||
Printed all double excitations greater than 0.029859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3448 % / 1.0756 %
|
||
|
||
||T1||/||T2|| : 8.3308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.882606 |
|
||
| 2 1 | 1 2 | 8 | | 0.432556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026481 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024891 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031083 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
|
||
Printed all double excitations greater than 0.023836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5965 % / 4.0543 %
|
||
|
||
||T1||/||T2|| : 4.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.442023 |
|
||
| 2 1 | 1 2 | 8 | | 0.863153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.104523 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.048275 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.046150 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.046192 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.078062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
|
||
Printed all double excitations greater than 0.043131
|
||
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= 0.740976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441786 12.021597
|
||
2 0.707742 19.258632
|
||
3 0.740970 20.162824
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.604512598400262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2965 % / 1.9323 %
|
||
|
||
||T1||/||T2|| : 6.6231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964020 |
|
||
| 6 5 | 2 1 | 32 | | 0.203084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040712 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036945 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079275 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031310 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.040004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
|
||
Printed all double excitations greater than 0.029859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3448 % / 1.0759 %
|
||
|
||
||T1||/||T2|| : 8.3299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.882457 |
|
||
| 2 1 | 1 2 | 8 | | 0.432857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026476 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024896 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031082 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5965 % / 4.0540 %
|
||
|
||
||T1||/||T2|| : 4.5280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.442247 |
|
||
| 2 1 | 1 2 | 8 | | 0.863040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.104518 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.048275 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.046148 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.046187 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.078061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
|
||
Printed all double excitations greater than 0.043130
|
||
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= 0.707742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441843 12.023152
|
||
2 0.707848 19.261522
|
||
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= 0.707848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441843 12.023156
|
||
2 0.707848 19.261519
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.637634956923733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.9250 %
|
||
|
||
||T1||/||T2|| : 6.6359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964070 |
|
||
| 6 5 | 2 1 | 32 | | 0.203048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040610 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036842 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079057 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031237 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.039903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197767
|
||
|
||
|
||
Printed all double excitations greater than 0.029803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 1.0711 %
|
||
|
||
||T1||/||T2|| : 8.3473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.882146 |
|
||
| 2 1 | 1 2 | 8 | | 0.433547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026421 |
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024863 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030953 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.025976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023790
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.442171 12.032095
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.442171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.442172 12.032104
|
||
|
||
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 -108.903311072629137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2900 % / 1.8778 %
|
||
|
||
||T1||/||T2|| : 6.7178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964390 |
|
||
| 6 5 | 2 1 | 32 | | 0.202783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040039 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036271 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.077599 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030846 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.039080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.197820
|
||
|
||
|
||
Printed all double excitations greater than 0.029447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.754605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5297702523 14.4157818781
|
||
2 0.7352503468 20.0071796764
|
||
3 0.7501053000 20.4114035155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.815712531982797
|
||
@@ 3 2 -108.610232437507591
|
||
@@ 3 3 -108.595377484301636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6566 %
|
||
|
||
Double Excitation Contribution : 15.3434 %
|
||
|
||
||T1||/||T2|| : 2.3489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.902952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152955 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261894 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184018
|
||
|
||
Printed all double excitations greater than 0.078341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0048 %
|
||
|
||
Double Excitation Contribution : 4.9952 %
|
||
|
||
||T1||/||T2|| : 4.3611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.969637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081807 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057839 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047668 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194941
|
||
|
||
Printed all double excitations greater than 0.044700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4275 %
|
||
|
||
Double Excitation Contribution : 8.5725 %
|
||
|
||
||T1||/||T2|| : 3.2658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.948467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080801 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078560 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.064419 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.100465 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.191235
|
||
|
||
Printed all double excitations greater than 0.058558
|
||
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= 0.750105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.529784 14.416143
|
||
2 0.735264 20.007549
|
||
3 0.750112 20.411586
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.595370786137565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6631 %
|
||
|
||
Double Excitation Contribution : 15.3369 %
|
||
|
||
||T1||/||T2|| : 2.3495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.902990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152914 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261833 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184025
|
||
|
||
Printed all double excitations greater than 0.078325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0049 %
|
||
|
||
Double Excitation Contribution : 4.9951 %
|
||
|
||
||T1||/||T2|| : 4.3611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.969624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081806 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057838 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047655 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194941
|
||
|
||
Printed all double excitations greater than 0.044700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4307 %
|
||
|
||
Double Excitation Contribution : 8.5693 %
|
||
|
||
||T1||/||T2|| : 3.2664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.948468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080777 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078525 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.064401 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.100440 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.191239
|
||
|
||
Printed all double excitations greater than 0.058547
|
||
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= 0.735264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.529821 14.417157
|
||
2 0.735323 20.009157
|
||
|
||
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.610159778988987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6919 %
|
||
|
||
Double Excitation Contribution : 15.3081 %
|
||
|
||
||T1||/||T2|| : 2.3521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.903151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152709 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261533 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184056
|
||
|
||
Printed all double excitations greater than 0.078251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0106 %
|
||
|
||
Double Excitation Contribution : 4.9894 %
|
||
|
||
||T1||/||T2|| : 4.3638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.969653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081741 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057784 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047613 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194947
|
||
|
||
Printed all double excitations greater than 0.044674
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.529821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530337 14.431213
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530336 14.431185
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.815146489820407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0655 %
|
||
|
||
Double Excitation Contribution : 14.9345 %
|
||
|
||
||T1||/||T2|| : 2.3866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.905232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.150348 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.257608 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.112173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.184462
|
||
|
||
Printed all double excitations greater than 0.077290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.747632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4417947836 12.0218475978
|
||
2 0.7077353258 19.2584578695
|
||
3 0.7409757022 20.1629745215
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.903688000699475
|
||
@@ 3 2 -108.637747458468070
|
||
@@ 3 3 -108.604507082121074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2966 % / 1.9323 %
|
||
|
||
||T1||/||T2|| : 6.6231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964020 |
|
||
| 7 5 | 2 1 | 32 | | 0.203086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079274 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040710 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031310 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036946 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.040006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
|
||
Printed all double excitations greater than 0.029859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3448 % / 1.0756 %
|
||
|
||
||T1||/||T2|| : 8.3308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.882606 |
|
||
| 3 1 | 1 2 | 8 | | 0.432556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026481 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024891 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031083 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
|
||
Printed all double excitations greater than 0.023836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5965 % / 4.0543 %
|
||
|
||
||T1||/||T2|| : 4.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.442023 |
|
||
| 3 1 | 1 2 | 8 | | 0.863153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.104523 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.046150 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.046192 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.048275 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.078062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
|
||
Printed all double excitations greater than 0.043131
|
||
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= 0.740976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441786 12.021597
|
||
2 0.707742 19.258632
|
||
3 0.740970 20.162824
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.604512598400277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2965 % / 1.9323 %
|
||
|
||
||T1||/||T2|| : 6.6231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964020 |
|
||
| 7 5 | 2 1 | 32 | | 0.203084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079275 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040712 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031310 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036945 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.040004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
|
||
Printed all double excitations greater than 0.029859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3448 % / 1.0759 %
|
||
|
||
||T1||/||T2|| : 8.3299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.882457 |
|
||
| 3 1 | 1 2 | 8 | | 0.432857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026476 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024896 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031082 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5965 % / 4.0540 %
|
||
|
||
||T1||/||T2|| : 4.5280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.442247 |
|
||
| 3 1 | 1 2 | 8 | | 0.863040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.104518 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.046148 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.046187 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.048275 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.078061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.195294
|
||
|
||
|
||
Printed all double excitations greater than 0.043130
|
||
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= 0.707742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441843 12.023152
|
||
2 0.707848 19.261522
|
||
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= 0.707848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441843 12.023156
|
||
2 0.707848 19.261519
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.637634956923733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.9250 %
|
||
|
||
||T1||/||T2|| : 6.6359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964070 |
|
||
| 7 5 | 2 1 | 32 | | 0.203048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079057 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040610 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031237 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036842 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.039903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197767
|
||
|
||
|
||
Printed all double excitations greater than 0.029803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 1.0711 %
|
||
|
||
||T1||/||T2|| : 8.3473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.882146 |
|
||
| 3 1 | 1 2 | 8 | | 0.433547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026421 |
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024863 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030953 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023790
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.442171 12.032095
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.442171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.442172 12.032104
|
||
|
||
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 -108.903311072629137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2900 % / 1.8778 %
|
||
|
||
||T1||/||T2|| : 6.7178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964390 |
|
||
| 7 5 | 2 1 | 32 | | 0.202783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.077599 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040039 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030846 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036271 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.039080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.197820
|
||
|
||
|
||
Printed all double excitations greater than 0.029447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.900866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7924973426 21.5649496735
|
||
2 0.8096330917 22.0312371265
|
||
3 0.8146475619 22.1676878027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.552985441722754
|
||
@@ 4 2 -108.535849692605652
|
||
@@ 4 3 -108.530835222368069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2951 %
|
||
|
||
Double Excitation Contribution : 98.7049 %
|
||
|
||
||T1||/||T2|| : 0.1145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.052621 |
|
||
| 3 2 | 1 1 | 7 | | -0.052621 |
|
||
| 4 1 | 1 2 | 4 | | -0.079481 |
|
||
| 8 5 | 1 1 | 21 | | 0.028452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.386390 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.868551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.022761
|
||
|
||
Printed all double excitations greater than 0.198701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7896 %
|
||
|
||
Double Excitation Contribution : 8.2104 %
|
||
|
||
||T1||/||T2|| : 3.3436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.676395 |
|
||
| 3 2 | 1 1 | 7 | | 0.676395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.069963 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071749 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059547 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071749 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.191614
|
||
|
||
Printed all double excitations greater than 0.057308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3906 %
|
||
|
||
Double Excitation Contribution : 6.6094 %
|
||
|
||
||T1||/||T2|| : 3.7590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.682332 |
|
||
| 3 2 | 1 1 | 7 | | 0.682332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.052574 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.052574 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.052574 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.052574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.193278
|
||
|
||
Printed all double excitations greater than 0.051418
|
||
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= 0.814648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795280 21.640659
|
||
2 0.809961 22.040161
|
||
3 0.814968 22.176412
|
||
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= 0.814968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795270 21.640387
|
||
2 0.809960 22.040132
|
||
3 0.814967 22.176384
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.530515626951768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5302 %
|
||
|
||
Double Excitation Contribution : 98.4698 %
|
||
|
||
||T1||/||T2|| : 0.1247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.062268 |
|
||
| 3 2 | 1 1 | 7 | | -0.062268 |
|
||
| 4 1 | 1 2 | 4 | | -0.080178 |
|
||
| 8 5 | 1 1 | 21 | | 0.028677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388568 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.866098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.024740
|
||
|
||
Printed all double excitations greater than 0.198464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6196 %
|
||
|
||
Double Excitation Contribution : 8.3804 %
|
||
|
||
||T1||/||T2|| : 3.3064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.675768 |
|
||
| 3 2 | 1 1 | 7 | | 0.675768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.081868 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071087 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059267 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071087 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.191436
|
||
|
||
Printed all double excitations greater than 0.057898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4539 %
|
||
|
||
Double Excitation Contribution : 6.5461 %
|
||
|
||
||T1||/||T2|| : 3.7784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.682564 |
|
||
| 3 2 | 1 1 | 7 | | 0.682564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.051938 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.051938 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.051938 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.051938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193343
|
||
|
||
Printed all double excitations greater than 0.051171
|
||
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= 0.809960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795426 21.644654
|
||
2 0.809976 22.040581
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.535506302175833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5466 %
|
||
|
||
Double Excitation Contribution : 98.4534 %
|
||
|
||
||T1||/||T2|| : 0.1253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.062901 |
|
||
| 3 2 | 1 1 | 7 | | -0.062901 |
|
||
| 4 1 | 1 2 | 4 | | -0.080211 |
|
||
| 8 5 | 1 1 | 21 | | 0.028674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388576 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.865987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.024872
|
||
|
||
Printed all double excitations greater than 0.198447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6027 %
|
||
|
||
Double Excitation Contribution : 8.3973 %
|
||
|
||
||T1||/||T2|| : 3.3028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.675705 |
|
||
| 3 2 | 1 1 | 7 | | 0.675705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.082671 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071085 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059262 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071085 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.191419
|
||
|
||
Printed all double excitations greater than 0.057956
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.795426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795877 21.656902
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.795877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795863 21.656525
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.549620113840163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5964 %
|
||
|
||
Double Excitation Contribution : 98.4036 %
|
||
|
||
||T1||/||T2|| : 0.1274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.064745 |
|
||
| 3 2 | 1 1 | 7 | | -0.064745 |
|
||
| 4 1 | 1 2 | 4 | | -0.080356 |
|
||
| 8 5 | 1 1 | 21 | | 0.028713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388933 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.865516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.025270
|
||
|
||
Printed all double excitations greater than 0.198397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.928730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7641744927 20.7942457243
|
||
2 0.7979861367 21.7143073597
|
||
3 0.8141918490 22.1552872246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.581308291573762
|
||
@@ 4 2 -108.547496647583884
|
||
@@ 4 3 -108.531290935242012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7538 % / 99.1853 %
|
||
|
||
||T1||/||T2|| : 0.0247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.017275 |
|
||
| 3 2 | 1 1 | 7 | | -0.017275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.379651 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.868465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.004934
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 2.4579 %
|
||
|
||
||T1||/||T2|| : 6.0075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.696219 |
|
||
| 3 2 | 1 1 | 7 | | 0.696219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.067042 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.036151 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.067042 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.036151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197285
|
||
|
||
|
||
Printed all double excitations greater than 0.032840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2740 % / 2.3044 %
|
||
|
||
||T1||/||T2|| : 6.1468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.696900 |
|
||
| 3 2 | 1 1 | 7 | | 0.696900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.059979 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.036194 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.059979 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.036194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
|
||
Printed all double excitations greater than 0.032115
|
||
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= 0.814192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768083 20.900593
|
||
2 0.798463 21.727288
|
||
3 0.814653 22.167827
|
||
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= 0.814653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768068 20.900182
|
||
2 0.798462 21.727264
|
||
3 0.814652 22.167805
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.530830919029242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7540 % / 99.1876 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.016917 |
|
||
| 3 2 | 1 1 | 7 | | -0.016917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.383647 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.004834
|
||
|
||
|
||
Printed all double excitations greater than 0.199942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2359 % / 2.3167 %
|
||
|
||
||T1||/||T2|| : 6.1787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.696733 |
|
||
| 3 2 | 1 1 | 7 | | 0.696733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.063701 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035311 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.063701 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197431
|
||
|
||
|
||
Printed all double excitations greater than 0.031954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2708 % / 2.2426 %
|
||
|
||
||T1||/||T2|| : 6.2278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.697133 |
|
||
| 3 2 | 1 1 | 7 | | 0.697133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.058356 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035789 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.058356 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.035789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.197471
|
||
|
||
|
||
Printed all double excitations greater than 0.031708
|
||
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= 0.798462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.768595 20.914538
|
||
2 0.798527 21.729017
|
||
|
||
Converged root to diff. -0.000064 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.546956090095748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7542 % / 99.1873 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.016933 |
|
||
| 3 2 | 1 1 | 7 | | -0.016933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.384114 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.004839
|
||
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2357 % / 2.3002 %
|
||
|
||
||T1||/||T2|| : 6.1995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.696793 |
|
||
| 3 2 | 1 1 | 7 | | 0.696793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.063325 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035212 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.063325 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197448
|
||
|
||
|
||
Printed all double excitations greater than 0.031849
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.768595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.769551 20.940556
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.769521 20.939731
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.575961823656201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7540 % / 99.1875 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.016929 |
|
||
| 3 2 | 1 1 | 7 | | -0.016929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.385083 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.004837
|
||
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.714501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4559423438 12.4068222939
|
||
2 0.6244187184 16.9912976553
|
||
3 0.7094542658 19.3052326049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.889540440502870
|
||
@@ 5 2 -108.721064065836572
|
||
@@ 5 3 -108.636028518517151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0080 %
|
||
|
||
Double Excitation Contribution : 3.9920 %
|
||
|
||
||T1||/||T2|| : 4.9041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.681077 |
|
||
| 7 3 | 1 1 | 37 | | -0.681077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073656 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040328 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073656 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195967
|
||
|
||
Printed all double excitations greater than 0.039960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4126 %
|
||
|
||
Double Excitation Contribution : 4.5874 %
|
||
|
||
||T1||/||T2|| : 4.5606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.351455 |
|
||
| 6 2 | 1 1 | 29 | | 0.623752 |
|
||
| 7 3 | 1 1 | 37 | | 0.623752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065346 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195359
|
||
|
||
Printed all double excitations greater than 0.042836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5825 %
|
||
|
||
Double Excitation Contribution : 7.4175 %
|
||
|
||
||T1||/||T2|| : 3.5329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.935034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065229 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079001 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.067101 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.098243 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.098243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.192440
|
||
|
||
Printed all double excitations greater than 0.054470
|
||
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= 0.709454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455964 12.407412
|
||
2 0.624455 16.992273
|
||
3 0.709462 19.305452
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.636020459439052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0080 %
|
||
|
||
Double Excitation Contribution : 3.9920 %
|
||
|
||
||T1||/||T2|| : 4.9041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.681077 |
|
||
| 7 3 | 1 1 | 37 | | -0.681077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073656 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040328 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073656 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195967
|
||
|
||
Printed all double excitations greater than 0.039960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4126 %
|
||
|
||
Double Excitation Contribution : 4.5874 %
|
||
|
||
||T1||/||T2|| : 4.5606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.351454 |
|
||
| 6 2 | 1 1 | 29 | | 0.623744 |
|
||
| 7 3 | 1 1 | 37 | | 0.623744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065348 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195359
|
||
|
||
Printed all double excitations greater than 0.042836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5854 %
|
||
|
||
Double Excitation Contribution : 7.4146 %
|
||
|
||
||T1||/||T2|| : 3.5337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.935038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065209 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078982 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.067089 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.098219 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.098219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.192443
|
||
|
||
Printed all double excitations greater than 0.054460
|
||
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= 0.624455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456338 12.417583
|
||
2 0.625084 17.009392
|
||
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= 0.625084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456335 12.417514
|
||
2 0.625080 17.009279
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.720403252490854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0274 %
|
||
|
||
Double Excitation Contribution : 3.9726 %
|
||
|
||
||T1||/||T2|| : 4.9166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.681132 |
|
||
| 7 3 | 1 1 | 37 | | -0.681132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073171 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040243 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073171 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195987
|
||
|
||
Printed all double excitations greater than 0.039863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4307 %
|
||
|
||
Double Excitation Contribution : 4.5693 %
|
||
|
||
||T1||/||T2|| : 4.5700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.353191 |
|
||
| 6 2 | 1 1 | 29 | | 0.623203 |
|
||
| 7 3 | 1 1 | 37 | | 0.623203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064859 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.195377
|
||
|
||
Printed all double excitations greater than 0.042752
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457012 12.435932
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.457012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.457010 12.435865
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.888473126427130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0604 %
|
||
|
||
Double Excitation Contribution : 3.9396 %
|
||
|
||
||T1||/||T2|| : 4.9379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.681227 |
|
||
| 7 3 | 1 1 | 37 | | -0.681227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072349 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040108 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072349 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.671113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3629643130 9.8767613749
|
||
2 0.4059730922 11.0470897905
|
||
3 0.6670787407 18.1521359101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.982518471298562
|
||
@@ 5 2 -108.939509692082638
|
||
@@ 5 3 -108.678404043623402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.4833 %
|
||
|
||
||T1||/||T2|| : 12.4613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.680505 |
|
||
| 7 3 | 1 1 | 37 | | 0.680505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004156 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004156 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009568 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004431 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006120 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003460 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003950 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003474 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003900 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006934 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003736 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004960 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003440 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004689 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003541 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012556 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003260 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003950 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003474 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003440 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004689 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003541 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003900 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006934 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003736 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004960 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003260 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003483 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009568 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010285 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008028 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003879 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004455 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003385 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012556 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006120 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004431 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003460 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004467 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004467 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004131 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003337 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004252 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003264 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003604 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008790 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008790 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010812 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003344 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010812 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003344 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003604 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005733 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004622 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004548 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005450 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005210 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004113 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011201 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009685 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003379 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004937 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004601 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009942 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003725 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003534 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011201 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003534 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007873 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004113 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005414 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004131 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003337 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004252 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003264 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010812 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003604 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005450 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008790 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003344 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003604 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010812 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003344 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005733 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004622 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004548 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008790 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011201 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003534 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004113 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005210 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007873 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004113 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009685 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004601 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009942 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003725 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011201 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003534 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003379 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004937 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005414 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003950 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003950 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010285 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008028 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003879 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004455 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003385 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.003200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1170 % / 0.5558 %
|
||
|
||
||T1||/||T2|| : 12.1503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685602 |
|
||
| 7 3 | 1 1 | 37 | | 0.685602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004229 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004229 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013339 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004326 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003506 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005272 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010864 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004833 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005253 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005723 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003791 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003470 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004430 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003875 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003934 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006588 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004055 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004681 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003705 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.006011 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003846 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012581 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003334 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003541 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003875 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003705 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006011 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003846 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003934 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006588 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004055 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004681 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003334 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004430 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003541 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007189 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004501 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013339 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003467 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010864 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004833 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005253 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004326 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012581 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005723 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003506 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005272 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003791 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003470 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004115 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004115 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004247 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003566 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003460 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004181 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003624 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008693 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011021 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003401 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005192 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005471 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004772 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004726 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005478 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005133 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003733 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004084 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006401 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011013 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003326 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010226 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003520 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005064 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004640 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010208 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003752 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003453 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004008 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005339 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004247 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003566 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003460 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004181 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005192 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005478 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008693 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003624 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011021 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003401 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005471 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004772 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004726 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004008 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005133 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006401 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003733 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003326 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004084 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010226 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004640 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010208 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003752 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011013 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003453 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003520 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005064 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005339 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004762 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006328 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003588 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005422 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004889 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004277 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007083 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003613 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004762 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006328 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003588 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005422 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007189 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004889 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004501 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003467 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003613 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004277 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 1.4081 %
|
||
|
||
||T1||/||T2|| : 7.5572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.302838 |
|
||
| 1 5 | 2 1 | 46 | | 0.217401 |
|
||
| 5 1 | 1 2 | 15 | | 0.904542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039689 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039689 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.028660 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.028660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026236
|
||
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= 0.667079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362970 9.876928
|
||
2 0.405983 11.047349
|
||
3 0.667076 18.152049
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.678407232926347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.4833 %
|
||
|
||
||T1||/||T2|| : 12.4614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.680505 |
|
||
| 7 3 | 1 1 | 37 | | 0.680505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004156 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004156 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009568 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004431 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006120 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003460 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003950 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003474 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003900 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006934 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003736 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004960 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003440 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004689 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003541 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012556 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003260 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003950 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003474 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003440 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004689 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003541 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003900 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006934 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003736 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004960 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003260 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003483 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009568 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010285 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008028 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003879 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004455 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003385 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012556 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006120 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004431 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003460 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004468 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004468 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004131 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003337 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004252 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003264 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003604 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008790 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008790 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010812 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003344 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010812 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003344 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003604 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005733 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004622 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004548 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005450 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005210 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004113 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011201 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009685 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003379 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004937 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004601 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009942 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003725 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003534 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011201 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003534 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007873 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004113 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005414 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004131 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003337 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004252 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003264 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010812 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003604 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005450 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008790 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003344 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003604 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010812 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003344 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005733 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004622 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004548 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008790 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011201 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003534 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004113 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005210 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007873 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004113 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009685 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004601 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009942 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003725 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011201 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003534 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003379 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004937 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005414 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003950 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003950 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010285 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008028 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003879 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004455 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003385 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.003200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1170 % / 0.5558 %
|
||
|
||
||T1||/||T2|| : 12.1503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685602 |
|
||
| 7 3 | 1 1 | 37 | | 0.685602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004229 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004229 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013339 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004326 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003506 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005272 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010864 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004833 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005253 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005723 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003791 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003470 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004430 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003875 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003934 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006588 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004055 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004681 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003705 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.006011 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003846 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012581 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003334 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003541 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003875 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003705 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006011 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003846 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003934 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006588 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004055 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004681 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003334 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004430 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003541 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007189 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004501 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013339 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003467 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010864 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004833 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005253 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004326 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012581 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005723 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003506 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005272 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003791 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003470 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004115 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004115 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004247 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003566 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003460 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004181 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003624 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008693 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011021 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003401 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005192 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005471 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004772 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004726 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005478 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005133 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003733 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004084 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006401 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011013 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003326 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010226 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003520 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005064 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004640 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010208 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003752 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003453 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004008 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005339 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004247 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003566 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003460 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004181 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005192 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005478 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008693 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003624 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011021 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003401 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005471 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004772 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004726 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004008 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005133 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006401 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003733 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003326 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004084 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010226 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004640 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010208 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003752 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011013 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003453 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003520 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005064 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005339 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004762 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006328 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003588 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005422 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004889 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004277 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007083 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003613 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004762 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006328 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003588 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005422 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007189 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004889 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004501 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003467 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003613 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004277 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 1.4081 %
|
||
|
||
||T1||/||T2|| : 7.5572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.302838 |
|
||
| 1 5 | 2 1 | 46 | | 0.217401 |
|
||
| 5 1 | 1 2 | 15 | | 0.904542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039689 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039689 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.028660 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.028660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026236
|
||
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= 0.405983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363460 9.890244
|
||
2 0.406666 11.065935
|
||
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= 0.406666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363459 9.890220
|
||
2 0.406664 11.065898
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.938818509985097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1558 % / 0.4799 %
|
||
|
||
||T1||/||T2|| : 12.5022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.680438 |
|
||
| 7 3 | 1 1 | 37 | | 0.680438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003198 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004148 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004148 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003198 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009473 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004407 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006099 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003449 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003192 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003940 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003420 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003873 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006894 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003714 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004935 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003376 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004632 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003529 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012456 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003254 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003940 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003420 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003376 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004632 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003529 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003873 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006894 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003714 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004935 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003254 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003477 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009473 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010279 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007985 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003874 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004443 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003395 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012456 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006099 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004407 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003449 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003192 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004470 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004470 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004123 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003523 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003335 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004244 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003263 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003601 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008754 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008754 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010783 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003341 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010783 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003341 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003601 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005699 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004601 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004539 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005413 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005207 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004111 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011174 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009609 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003358 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004911 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004566 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009894 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003710 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003529 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011174 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003529 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007857 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004111 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005406 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004123 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003523 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003335 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004244 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003263 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010783 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003601 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005413 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008754 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003341 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003601 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010783 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003341 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005699 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004601 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004539 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008754 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011174 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003529 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004111 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005207 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007857 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004111 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009609 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004566 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009894 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003710 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011174 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003529 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003358 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004911 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005406 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003940 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003940 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010279 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007985 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003874 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004443 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003395 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.003189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 0.5527 %
|
||
|
||
||T1||/||T2|| : 12.1873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.685572 |
|
||
| 7 3 | 1 1 | 37 | | 0.685572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004224 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004224 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013356 |
|
||
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004345 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003473 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005246 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010814 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004834 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005245 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005694 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003782 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003468 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004424 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003866 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003905 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006550 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004031 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004652 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003640 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005945 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003837 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012476 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003330 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003534 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003866 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003640 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005945 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003837 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003905 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006550 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004031 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004652 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003330 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004424 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003534 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007094 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004473 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013356 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003448 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010814 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004834 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005245 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004345 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012476 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005694 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003473 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005246 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003782 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003468 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004117 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004117 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004242 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003560 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003459 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004175 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003619 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008657 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010989 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003398 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005180 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005443 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004753 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004719 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005443 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005131 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003726 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004080 |
|
||
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006391 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010980 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003315 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010153 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003501 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004604 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010163 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003737 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003445 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004003 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005329 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004242 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003560 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003459 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004175 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005180 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005443 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008657 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003619 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010989 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003398 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005443 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004753 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004719 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004003 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005131 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006391 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003726 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003315 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004080 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010153 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004604 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010163 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003737 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010980 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003445 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003501 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005041 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005329 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004751 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006310 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003575 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005397 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004859 |
|
||
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004970 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004263 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007063 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003596 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004751 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006310 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003575 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005397 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007094 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004859 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004473 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003448 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003596 |
|
||
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004970 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004263 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003271
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363535 9.892302
|
||
|
||
Converged root to diff. -0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.981947379110622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.4794 %
|
||
|
||
||T1||/||T2|| : 12.5087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.680438 |
|
||
| 7 3 | 1 1 | 37 | | 0.680438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003197 |
|
||
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004147 |
|
||
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004147 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003197 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009458 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004406 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006093 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003447 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003192 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003938 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003415 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003870 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006889 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003708 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004928 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003368 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004624 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003528 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012442 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003253 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003938 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003415 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003368 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004624 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003528 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003870 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006889 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003708 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004928 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003253 |
|
||
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003475 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009458 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010277 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007973 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003873 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004441 |
|
||
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003397 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012442 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006093 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004406 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003447 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003192 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003837 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004471 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003837 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004471 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004122 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003521 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003335 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004243 |
|
||
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003263 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003599 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008750 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008750 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010778 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003341 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010778 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003341 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003599 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005695 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004598 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004538 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005409 |
|
||
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005206 |
|
||
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004110 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011170 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009602 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003354 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004909 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004561 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009890 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003708 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003528 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011170 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003528 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007852 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004110 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005405 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004122 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003521 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003335 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004243 |
|
||
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003263 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010778 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003599 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005409 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008750 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003341 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003599 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010778 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003341 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005695 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004598 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004538 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008750 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011170 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003528 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004110 |
|
||
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005206 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007852 |
|
||
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004110 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009602 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004561 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009890 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003708 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011170 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003528 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003354 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004909 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005405 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003938 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003938 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010277 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007973 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003873 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004441 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003397 |
|
||
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.199364
|
||
|
||
|
||
Printed all double excitations greater than 0.003188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.847217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4001866579 10.8896329042
|
||
2 0.7902372494 21.5034494101
|
||
3 0.8435167624 22.9532587088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.945296126359324
|
||
@@ 6 2 -108.555245534884676
|
||
@@ 6 3 -108.501966021886972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7621 %
|
||
|
||
Double Excitation Contribution : 7.2379 %
|
||
|
||
||T1||/||T2|| : 3.5800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.944962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158328 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101577 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.192626
|
||
|
||
Printed all double excitations greater than 0.053807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6290 %
|
||
|
||
Double Excitation Contribution : 6.3710 %
|
||
|
||
||T1||/||T2|| : 3.8335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.959972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051168 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051183 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061611 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055851 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077834 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059391 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193524
|
||
|
||
Printed all double excitations greater than 0.050482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4190 %
|
||
|
||
Double Excitation Contribution : 11.5810 %
|
||
|
||
||T1||/||T2|| : 2.7631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.922020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094999 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.129953 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.119390 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.082234 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.081867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.188063
|
||
|
||
Printed all double excitations greater than 0.068062
|
||
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= 0.843517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400190 10.889715
|
||
2 0.790249 21.503773
|
||
3 0.843522 22.953400
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.501960832702736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7621 %
|
||
|
||
Double Excitation Contribution : 7.2379 %
|
||
|
||
||T1||/||T2|| : 3.5800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.944963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158327 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101577 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.192626
|
||
|
||
Printed all double excitations greater than 0.053807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6290 %
|
||
|
||
Double Excitation Contribution : 6.3710 %
|
||
|
||
||T1||/||T2|| : 3.8335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.959972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051168 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051183 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061611 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055851 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077834 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059391 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193524
|
||
|
||
Printed all double excitations greater than 0.050482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4190 %
|
||
|
||
Double Excitation Contribution : 11.5810 %
|
||
|
||
||T1||/||T2|| : 2.7631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.922021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094998 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.129953 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.119390 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.082234 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.081867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.188063
|
||
|
||
Printed all double excitations greater than 0.068062
|
||
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= 0.790249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400259 10.891591
|
||
2 0.790458 21.509446
|
||
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= 0.790458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400258 10.891586
|
||
2 0.790457 21.509428
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.555025826530070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7952 %
|
||
|
||
Double Excitation Contribution : 7.2048 %
|
||
|
||
||T1||/||T2|| : 3.5888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.945139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.157869 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101236 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.192661
|
||
|
||
Printed all double excitations greater than 0.053683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6580 %
|
||
|
||
Double Excitation Contribution : 6.3420 %
|
||
|
||
||T1||/||T2|| : 3.8429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.960118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055133 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051037 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051072 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061452 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055686 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077675 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059074 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193554
|
||
|
||
Printed all double excitations greater than 0.050367
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400754 10.905075
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400754 10.905064
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.944729059255110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9895 %
|
||
|
||
Double Excitation Contribution : 7.0105 %
|
||
|
||
||T1||/||T2|| : 3.6420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.946172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.155162 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.099298 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.056611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.192862
|
||
|
||
Printed all double excitations greater than 0.052955
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3483746024 9.4797551551
|
||
2 0.7768542529 21.1392795521
|
||
3 0.8284487518 22.5432372821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.997108181865983
|
||
@@ 6 2 -108.568628531327150
|
||
@@ 6 3 -108.517034032523057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 1.2236 %
|
||
|
||
||T1||/||T2|| : 8.0738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.969358 |
|
||
| 6 1 | 2 2 | 10 | | 0.201490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031914 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057020 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031536 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.4710 %
|
||
|
||
||T1||/||T2|| : 7.3825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.959421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027176 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030814 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027684 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031691 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198190
|
||
|
||
|
||
Printed all double excitations greater than 0.026846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3523 % / 4.0140 %
|
||
|
||
||T1||/||T2|| : 4.6801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.918724 |
|
||
| 6 1 | 2 2 | 10 | | -0.268987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.085640 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.059941 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.054906 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.042348 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.059945 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.047259 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.062402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.195585
|
||
|
||
|
||
Printed all double excitations greater than 0.041791
|
||
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= 0.828449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348373 9.479722
|
||
2 0.776861 21.139463
|
||
3 0.828441 22.543031
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.517041625687185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 1.2236 %
|
||
|
||
||T1||/||T2|| : 8.0738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.969359 |
|
||
| 6 1 | 2 2 | 10 | | 0.201488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031915 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057020 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031535 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.4709 %
|
||
|
||
||T1||/||T2|| : 7.3826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.959411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027172 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030814 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027683 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031690 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198190
|
||
|
||
|
||
Printed all double excitations greater than 0.026846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3523 % / 4.0140 %
|
||
|
||
||T1||/||T2|| : 4.6800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.918717 |
|
||
| 6 1 | 2 2 | 10 | | -0.268987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.085640 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.059941 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.054905 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.042348 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.059945 |
|
||
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.047258 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.062403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.195585
|
||
|
||
|
||
Printed all double excitations greater than 0.041791
|
||
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= 0.776861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348457 9.482004
|
||
2 0.777054 21.144723
|
||
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= 0.777054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348457 9.482005
|
||
2 0.777054 21.144716
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.568428751606746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2862 % / 1.2192 %
|
||
|
||
||T1||/||T2|| : 8.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.969392 |
|
||
| 6 1 | 2 2 | 10 | | 0.201470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031842 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.056866 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031433 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
|
||
Printed all double excitations greater than 0.024539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3294 % / 1.4620 %
|
||
|
||
||T1||/||T2|| : 7.4042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.959402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.026926 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026956 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030727 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027607 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031496 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
|
||
Printed all double excitations greater than 0.026769
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349065 9.498548
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349065 9.498549
|
||
|
||
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 -108.996417525810813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.1886 %
|
||
|
||
||T1||/||T2|| : 8.1915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.969619 |
|
||
| 6 1 | 2 2 | 10 | | 0.201320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031374 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055797 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030808 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.847217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4001866579 10.8896329042
|
||
2 0.7902372494 21.5034494101
|
||
3 0.8435167624 22.9532587088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.945296126359324
|
||
@@ 7 2 -108.555245534884662
|
||
@@ 7 3 -108.501966021886972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7621 %
|
||
|
||
Double Excitation Contribution : 7.2379 %
|
||
|
||
||T1||/||T2|| : 3.5800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.944962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101577 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158328 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.192626
|
||
|
||
Printed all double excitations greater than 0.053807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6290 %
|
||
|
||
Double Excitation Contribution : 6.3710 %
|
||
|
||
||T1||/||T2|| : 3.8335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.959972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051168 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051183 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059391 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067808 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055851 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061611 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193524
|
||
|
||
Printed all double excitations greater than 0.050482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4190 %
|
||
|
||
Double Excitation Contribution : 11.5810 %
|
||
|
||
||T1||/||T2|| : 2.7631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.922020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.119390 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094999 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.129953 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.082234 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.081867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.188063
|
||
|
||
Printed all double excitations greater than 0.068062
|
||
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= 0.843517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400190 10.889715
|
||
2 0.790249 21.503773
|
||
3 0.843522 22.953400
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.501960832702750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7621 %
|
||
|
||
Double Excitation Contribution : 7.2379 %
|
||
|
||
||T1||/||T2|| : 3.5800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.944963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101577 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158327 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.192626
|
||
|
||
Printed all double excitations greater than 0.053807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6290 %
|
||
|
||
Double Excitation Contribution : 6.3710 %
|
||
|
||
||T1||/||T2|| : 3.8335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.959972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051168 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051183 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059391 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067808 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055851 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061611 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193524
|
||
|
||
Printed all double excitations greater than 0.050482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4190 %
|
||
|
||
Double Excitation Contribution : 11.5810 %
|
||
|
||
||T1||/||T2|| : 2.7631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.922021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.119390 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094998 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.129953 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.082234 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.081867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.188063
|
||
|
||
Printed all double excitations greater than 0.068062
|
||
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= 0.790249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400259 10.891591
|
||
2 0.790458 21.509446
|
||
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= 0.790458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400258 10.891586
|
||
2 0.790457 21.509428
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.555025826530070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7952 %
|
||
|
||
Double Excitation Contribution : 7.2048 %
|
||
|
||
||T1||/||T2|| : 3.5888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.945139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101236 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.157869 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.192661
|
||
|
||
Printed all double excitations greater than 0.053683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6580 %
|
||
|
||
Double Excitation Contribution : 6.3420 %
|
||
|
||
||T1||/||T2|| : 3.8429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.960118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055133 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051037 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051072 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059074 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067635 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055686 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061452 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193554
|
||
|
||
Printed all double excitations greater than 0.050367
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400754 10.905075
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400754 10.905064
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.944729059255110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9895 %
|
||
|
||
Double Excitation Contribution : 7.0105 %
|
||
|
||
||T1||/||T2|| : 3.6420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.946172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.099298 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.155162 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.192862
|
||
|
||
Printed all double excitations greater than 0.052955
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3483746024 9.4797551551
|
||
2 0.7768542529 21.1392795521
|
||
3 0.8284487518 22.5432372821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.997108181865983
|
||
@@ 7 2 -108.568628531327150
|
||
@@ 7 3 -108.517034032523057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 1.2236 %
|
||
|
||
||T1||/||T2|| : 8.0738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.969358 |
|
||
| 7 1 | 2 2 | 10 | | 0.201490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031536 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057020 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031914 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.4710 %
|
||
|
||
||T1||/||T2|| : 7.3825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.959421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027176 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031691 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034743 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027684 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198190
|
||
|
||
|
||
Printed all double excitations greater than 0.026846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3523 % / 4.0140 %
|
||
|
||
||T1||/||T2|| : 4.6801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.918724 |
|
||
| 7 1 | 2 2 | 10 | | -0.268987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.054906 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.042348 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.085640 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.059941 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.047259 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.059945 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.062402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.195585
|
||
|
||
|
||
Printed all double excitations greater than 0.041791
|
||
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= 0.828449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348373 9.479722
|
||
2 0.776861 21.139463
|
||
3 0.828441 22.543031
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.517041625687185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 1.2236 %
|
||
|
||
||T1||/||T2|| : 8.0738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.969359 |
|
||
| 7 1 | 2 2 | 10 | | 0.201488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031535 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057020 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031915 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3308 % / 1.4709 %
|
||
|
||
||T1||/||T2|| : 7.3826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.959411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027172 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031690 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034742 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027683 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198190
|
||
|
||
|
||
Printed all double excitations greater than 0.026846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3523 % / 4.0140 %
|
||
|
||
||T1||/||T2|| : 4.6800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.918717 |
|
||
| 7 1 | 2 2 | 10 | | -0.268987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.054905 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.042348 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.085640 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.059941 |
|
||
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.047258 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.059945 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.062403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.195585
|
||
|
||
|
||
Printed all double excitations greater than 0.041791
|
||
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= 0.776861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348457 9.482004
|
||
2 0.777054 21.144723
|
||
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= 0.777054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348457 9.482005
|
||
2 0.777054 21.144716
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.568428751606731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2862 % / 1.2192 %
|
||
|
||
||T1||/||T2|| : 8.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.969392 |
|
||
| 7 1 | 2 2 | 10 | | 0.201470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031433 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.056866 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031842 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
|
||
Printed all double excitations greater than 0.024539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3294 % / 1.4620 %
|
||
|
||
||T1||/||T2|| : 7.4042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.959402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.026926 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026956 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031496 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034656 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027607 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
|
||
Printed all double excitations greater than 0.026769
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349065 9.498548
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349065 9.498549
|
||
|
||
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 -108.996417525810813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2798 % / 1.1886 %
|
||
|
||
||T1||/||T2|| : 8.1915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.969619 |
|
||
| 7 1 | 2 2 | 10 | | 0.201320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030808 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055797 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031374 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.008984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4416074564 12.0167501665
|
||
2 0.4544389672 12.3659133372
|
||
3 0.9972397098 27.1362728937
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.903875327858700
|
||
@@ 8 2 -108.891043817047958
|
||
@@ 8 3 -108.348243074441086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4179 %
|
||
|
||
Double Excitation Contribution : 2.5821 %
|
||
|
||
||T1||/||T2|| : 6.1423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.683496 |
|
||
| 7 2 | 1 1 | 7 | | 0.683495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012344 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010962 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014763 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014017 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009700 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008212 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007322 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021823 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009700 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008212 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014163 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012843 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007263 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009799 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009338 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009799 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009338 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012843 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007263 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007913 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012344 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010962 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007322 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021823 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009700 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014763 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014017 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009700 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014163 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007913 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008406 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007307 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007034 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008144 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006740 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021628 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006662 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017572 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006570 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021628 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006570 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006662 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010621 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009787 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009619 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017572 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006583 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006583 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022620 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.007014 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012700 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012700 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008280 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022620 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.007014 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008280 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011392 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008406 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007307 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007034 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008144 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006740 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006662 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017572 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017572 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021628 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006570 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021628 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006570 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010621 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009787 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006662 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009619 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012700 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006583 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008280 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006583 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012700 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022620 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.007014 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022620 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.007014 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008280 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011392 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012344 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014711 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018342 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009700 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014073 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013622 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007270 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010536 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009700 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006571 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017118 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010962 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007904 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008406 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010753 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014163 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013206 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009427 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006727 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011515 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007343 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006879 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012344 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007270 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010536 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009700 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013622 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010962 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014711 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018342 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009700 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008406 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007904 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010753 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014163 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013206 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009427 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006727 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011515 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007343 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017118 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014073 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197401
|
||
|
||
Printed all double excitations greater than 0.006428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9312 %
|
||
|
||
Double Excitation Contribution : 4.0688 %
|
||
|
||
||T1||/||T2|| : 4.8556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.680854 |
|
||
| 7 2 | 1 1 | 7 | | 0.680854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075623 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040603 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075623 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195889
|
||
|
||
Printed all double excitations greater than 0.040342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0707 %
|
||
|
||
Double Excitation Contribution : 12.9293 %
|
||
|
||
||T1||/||T2|| : 2.5951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.647915 |
|
||
| 7 2 | 2 1 | 8 | | 0.648114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.086444 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.086464 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.082516 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.082537 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080655 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.082862 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.096092 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.096071 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.082832 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.186623
|
||
|
||
Printed all double excitations greater than 0.071915
|
||
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= 0.997240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441658 12.018113
|
||
2 0.454506 12.367750
|
||
3 0.997306 27.138074
|
||
|
||
Converged root to diff. -0.000066 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.348176893568024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4179 %
|
||
|
||
Double Excitation Contribution : 2.5821 %
|
||
|
||
||T1||/||T2|| : 6.1423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.683496 |
|
||
| 7 2 | 1 1 | 7 | | 0.683495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012344 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010962 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014763 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014017 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009700 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008212 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007322 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021823 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009700 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008212 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014163 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012843 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007263 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009799 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009338 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009799 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009338 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012843 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007263 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007913 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012344 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010962 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007322 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021823 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009700 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014763 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014017 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009700 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014163 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007913 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008406 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007307 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007034 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008144 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006740 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021628 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006662 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017572 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006570 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021628 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006570 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006662 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010621 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009787 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009619 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017572 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006583 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006583 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022620 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.007014 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012700 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012700 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008280 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022620 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.007014 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008280 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011392 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008406 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007307 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007034 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008144 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006740 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006662 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017572 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017572 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021628 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006570 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021628 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006570 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010621 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009787 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006662 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009619 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012700 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006583 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008280 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006583 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012700 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022620 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.007014 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022620 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.007014 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008280 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011392 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012344 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014711 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018342 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009700 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014073 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013622 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007270 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010536 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009700 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006571 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017118 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010962 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007904 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008406 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010753 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014163 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013206 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009427 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006727 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011515 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007343 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006879 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012344 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007270 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010536 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009700 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013622 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010962 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014711 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018342 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009700 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008406 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007904 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010753 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014163 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013206 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009427 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006727 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011515 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007343 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017118 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014073 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.197401
|
||
|
||
Printed all double excitations greater than 0.006428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9342 %
|
||
|
||
Double Excitation Contribution : 4.0658 %
|
||
|
||
||T1||/||T2|| : 4.8575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.680863 |
|
||
| 7 2 | 1 1 | 7 | | 0.680863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075552 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040583 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075552 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0930 %
|
||
|
||
Double Excitation Contribution : 12.9070 %
|
||
|
||
||T1||/||T2|| : 2.5976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | 0.647998 |
|
||
| 7 2 | 2 1 | 8 | | 0.648192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.086388 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.086408 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.082389 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.082410 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080586 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.082734 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.096002 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.095980 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.082708 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.186647
|
||
|
||
Printed all double excitations greater than 0.071853
|
||
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= 0.454506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443714 12.074059
|
||
2 0.457019 12.436127
|
||
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= 0.457019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443706 12.073859
|
||
2 0.457010 12.435882
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.888472521830323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4413 %
|
||
|
||
Double Excitation Contribution : 2.5587 %
|
||
|
||
||T1||/||T2|| : 6.1711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.683486 |
|
||
| 7 2 | 1 1 | 7 | | 0.683486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012281 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010865 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014783 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014124 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009693 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008202 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007363 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021842 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009693 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008202 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014090 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012799 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007308 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009765 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009354 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009765 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009354 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012799 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007308 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007931 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012281 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010865 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007363 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021842 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009693 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014783 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014124 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009693 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014090 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007931 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008377 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007287 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007030 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008115 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006744 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021520 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006657 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017431 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006562 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021520 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006562 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006657 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010501 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009693 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009569 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017431 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006539 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006539 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022512 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006995 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012669 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012669 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008269 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022512 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006995 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008269 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011351 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008377 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007287 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007030 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008115 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006744 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006657 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017431 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017431 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021520 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006562 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021520 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006562 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010501 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009693 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006657 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009569 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012669 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006539 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008269 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006539 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012669 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022512 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006995 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022512 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006995 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008269 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011351 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012281 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014209 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018426 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009693 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013893 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013223 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006789 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010708 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009693 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006556 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016927 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010865 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007854 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008164 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010610 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014090 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013006 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009295 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006713 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011389 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007292 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012281 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006789 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010708 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009693 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013223 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010865 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014209 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018426 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009693 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008164 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007854 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010610 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014090 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013006 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009295 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006713 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011389 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007292 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016927 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013893 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.197425
|
||
|
||
Printed all double excitations greater than 0.006398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0607 %
|
||
|
||
Double Excitation Contribution : 3.9393 %
|
||
|
||
||T1||/||T2|| : 4.9382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.681228 |
|
||
| 7 2 | 1 1 | 7 | | 0.681228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.072339 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040110 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.072339 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039695
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.443706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.443745 12.074917
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.901737740920240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4413 %
|
||
|
||
Double Excitation Contribution : 2.5587 %
|
||
|
||
||T1||/||T2|| : 6.1711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.683486 |
|
||
| 7 2 | 1 1 | 7 | | 0.683486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012281 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010865 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014783 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014124 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009693 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008202 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007363 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021842 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009693 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008202 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014090 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012799 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007308 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009765 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009354 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009765 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009354 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012799 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007308 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007931 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012281 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010865 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007363 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021842 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009693 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014783 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014124 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009693 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014090 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007931 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008377 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007287 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007030 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008115 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006744 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021520 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006657 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017431 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006562 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021520 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006562 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006657 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010501 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009693 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009569 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017431 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006539 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006539 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022512 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006995 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012669 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012669 |
|
||
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008269 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022512 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006995 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008269 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011351 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008377 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007287 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007030 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008115 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006744 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006657 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017431 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017431 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021520 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006562 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021520 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006562 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010501 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009693 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006657 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009569 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012669 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006539 |
|
||
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008269 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006539 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012669 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022512 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006995 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022512 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006995 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008269 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011351 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012281 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014209 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018426 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009693 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013893 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013223 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006789 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010708 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009693 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006556 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016927 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010865 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007854 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008164 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010610 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014090 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013006 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009295 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006713 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011389 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007292 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012281 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006789 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010708 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009693 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013223 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010865 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014209 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018426 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009693 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008164 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007854 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010610 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014090 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013006 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009295 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006713 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011389 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007292 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016927 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013893 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.197425
|
||
|
||
Printed all double excitations greater than 0.006398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.933076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4051598796 11.0249611496
|
||
2 0.4344812793 11.8228370238
|
||
3 0.8333093691 22.6755014091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.940322904696075
|
||
@@ 8 2 -108.911001504947208
|
||
@@ 8 3 -108.512173415144190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 0.5593 %
|
||
|
||
||T1||/||T2|| : 12.1090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.685645 |
|
||
| 7 2 | 1 1 | 7 | | 0.685645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003885 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004382 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006538 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004233 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007968 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008666 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004233 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003488 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006233 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004312 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006233 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004312 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003488 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004111 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003885 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007295 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007968 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004533 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008666 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003488 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004382 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006538 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004111 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004254 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003572 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003461 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004187 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011055 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003629 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005519 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003404 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005206 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005500 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004796 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004735 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008735 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003339 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010310 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003545 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005090 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005135 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011049 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003460 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006411 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004014 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004291 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004678 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010255 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003767 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003740 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004088 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005349 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004254 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003572 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003461 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004187 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008735 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005206 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011055 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003404 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005500 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004796 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003629 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004735 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005519 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005135 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006411 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003339 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003740 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010310 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004678 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010255 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003767 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004014 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004291 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011049 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003460 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004088 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003545 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005090 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005349 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004775 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006348 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009652 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006436 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004120 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003779 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.006094 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003398 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004985 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004972 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008319 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003603 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005449 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003856 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003547 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005298 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007104 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003975 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006634 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004086 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004714 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003337 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005758 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003801 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003471 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004775 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006348 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007295 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003398 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004533 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004985 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003488 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004972 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003779 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.006094 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003603 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005449 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009652 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006436 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003547 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003856 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005298 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007104 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003975 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006634 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004086 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004714 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003337 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005758 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003801 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003471 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008319 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1469 % / 1.0552 %
|
||
|
||
||T1||/||T2|| : 9.0657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.687909 |
|
||
| 7 2 | 1 1 | 7 | | -0.687909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038702 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7251 % / 96.4482 %
|
||
|
||
||T1||/||T2|| : 0.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | -0.112879 |
|
||
| 8 1 | 1 2 | 4 | | 0.118998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666638 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.033625
|
||
|
||
|
||
Printed all double excitations greater than 0.197153
|
||
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= 0.833309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405487 11.033866
|
||
2 0.434985 11.836536
|
||
3 0.835998 22.748668
|
||
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= 0.835998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405480 11.033671
|
||
2 0.434975 11.836272
|
||
3 0.835931 22.746839
|
||
|
||
Converged root to diff. 0.000067 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.509551805729458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1176 % / 0.5579 %
|
||
|
||
||T1||/||T2|| : 12.1255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.685629 |
|
||
| 7 2 | 1 1 | 7 | | 0.685629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003881 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004382 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006546 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004231 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007954 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008667 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004231 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003492 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006224 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006224 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003492 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004113 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003881 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007250 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007954 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004520 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008667 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003480 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004382 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006546 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004113 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004252 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003570 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003461 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004185 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011041 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003627 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005503 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003403 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005201 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005487 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004786 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004732 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008716 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003334 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010275 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003537 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005079 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005134 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011033 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003456 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006408 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004011 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004285 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004661 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010234 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003760 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003737 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004086 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005345 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004252 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003570 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003461 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004185 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008716 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005201 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011041 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003403 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005487 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004786 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003627 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004732 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005503 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005134 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006408 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003334 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003737 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010275 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004661 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010234 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003760 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004011 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004285 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011033 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003456 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004086 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003537 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005079 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005345 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004771 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006340 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009602 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006443 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004107 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003748 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.006064 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003362 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004994 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008298 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003595 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005436 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003853 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003533 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005287 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007095 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003963 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006619 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004075 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004700 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003335 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005744 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003797 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003470 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004771 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006340 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007250 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003362 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004520 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004994 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003480 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003748 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.006064 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003595 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005436 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009602 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006443 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003533 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003853 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005287 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007095 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003963 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006619 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004075 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004700 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003335 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005744 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003797 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003470 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008298 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 1.0472 %
|
||
|
||
||T1||/||T2|| : 9.0986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.687920 |
|
||
| 7 2 | 1 1 | 7 | | -0.687920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038336 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7213 % / 96.4120 %
|
||
|
||
||T1||/||T2|| : 0.1718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | -0.114009 |
|
||
| 8 1 | 1 2 | 4 | | 0.119564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666442 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.033862
|
||
|
||
|
||
Printed all double excitations greater than 0.197113
|
||
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= 0.434975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406594 11.063982
|
||
2 0.436669 11.882374
|
||
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= 0.436669
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406590 11.063888
|
||
2 0.436665 11.882250
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.908818126282725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 0.5530 %
|
||
|
||
||T1||/||T2|| : 12.1834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.685577 |
|
||
| 7 2 | 1 1 | 7 | | 0.685577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003867 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004384 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006568 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004225 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007911 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008660 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004225 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003504 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006192 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006192 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003504 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004117 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003867 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007101 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007911 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004475 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008660 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003449 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004384 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006568 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004117 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004244 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003561 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003459 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004176 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010992 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003619 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005447 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003399 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005181 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005445 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004755 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004720 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008661 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003316 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010161 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003503 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005044 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005131 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010983 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003445 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006392 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004004 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004264 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004606 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010167 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003738 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003727 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004080 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005330 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004244 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003561 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003459 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004176 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008661 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005181 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010992 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003399 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005445 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004755 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003619 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004720 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005447 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005131 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006392 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003316 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003727 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010161 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004606 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010167 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003738 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004004 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004264 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010983 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003445 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004080 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003503 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005044 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005330 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004752 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006312 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009436 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006463 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004060 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003646 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005954 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005021 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004970 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008223 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003577 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005399 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003839 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003477 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005248 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007064 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003910 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006555 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004033 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004654 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003331 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005697 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003783 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003469 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004752 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006312 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007101 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004475 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005021 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003449 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004970 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003646 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005954 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003577 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005399 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009436 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006463 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003477 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003839 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005248 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007064 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003910 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006555 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004033 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004654 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003331 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005697 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003783 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003469 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008223 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 1.0204 %
|
||
|
||
||T1||/||T2|| : 9.2110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.687957 |
|
||
| 7 2 | 1 1 | 7 | | -0.687957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037129 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021586
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406667 11.065980
|
||
|
||
Converged root to diff. -0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.938815503468390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 0.5527 %
|
||
|
||
||T1||/||T2|| : 12.1871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.685574 |
|
||
| 7 2 | 1 1 | 7 | | 0.685574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003865 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004386 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006567 |
|
||
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004224 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007911 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008658 |
|
||
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004224 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003503 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006191 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006191 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003503 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004116 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003865 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007098 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007911 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004474 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008658 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003447 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004386 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006567 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004116 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004240 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003559 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003459 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004175 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010990 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003621 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005444 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003398 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005179 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005444 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004753 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004719 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008658 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003316 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010155 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003501 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005041 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005130 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010981 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003445 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006391 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004003 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004263 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004606 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010165 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003737 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003725 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004080 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005329 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004240 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003559 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003459 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004175 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008658 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005179 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010990 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003398 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005444 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004753 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003621 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004719 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005444 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005130 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006391 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003316 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003725 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010155 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004606 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010165 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003737 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004003 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004263 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010981 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003445 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004080 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003501 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005041 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005329 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004750 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006311 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009427 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006462 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004058 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003641 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005947 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005020 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004969 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008220 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003576 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005398 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003837 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003474 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005247 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007063 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003906 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006550 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004032 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004653 |
|
||
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003330 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005694 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003781 |
|
||
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003467 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004750 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006311 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007098 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004474 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005020 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003447 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004969 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003641 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005947 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003576 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005398 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009427 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006462 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003474 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003837 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005247 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007063 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003906 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006550 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004032 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004653 |
|
||
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003330 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005694 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003781 |
|
||
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003467 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008220 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003271
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9719314534
|
||
Total MP2 energy: -109.3250402152
|
||
Total CC2 energy: -109.3294078686
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6877500 | 18.71463 | 150943.674 | 95.07 |
|
||
| ^1Ag | 2 | 0.7881364 | 21.44628 | 172975.944 | 96.77 |
|
||
| ^1Ag | 3 | 0.8160773 | 22.20659 | 179108.252 | 92.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6364465 | 17.31859 | 139683.856 | 98.67 |
|
||
| ^3Ag | 2 | 0.7414526 | 20.17595 | 162730.041 | 99.01 |
|
||
| ^3Ag | 3 | 0.7985540 | 21.72976 | 175262.341 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5464597 | 14.86992 | 119934.034 | 94.11 |
|
||
| ^1B3u | 2 | 0.7499354 | 20.40678 | 164591.793 | 96.65 |
|
||
| ^1B3u | 3 | 0.7569434 | 20.59748 | 166129.880 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4475621 | 12.17878 | 98228.517 | 98.74 |
|
||
| ^3B3u | 2 | 0.7180189 | 19.53829 | 157586.939 | 98.97 |
|
||
| ^3B3u | 3 | 0.7551902 | 20.54977 | 165745.091 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5464597 | 14.86992 | 119934.034 | 94.11 |
|
||
| ^1B2u | 2 | 0.7499354 | 20.40678 | 164591.793 | 96.65 |
|
||
| ^1B2u | 3 | 0.7569434 | 20.59748 | 166129.880 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4475621 | 12.17878 | 98228.517 | 98.74 |
|
||
| ^3B2u | 2 | 0.7180189 | 19.53829 | 157586.939 | 98.97 |
|
||
| ^3B2u | 3 | 0.7551902 | 20.54977 | 165745.091 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8327626 | 22.66062 | 182770.257 | 97.11 |
|
||
| ^1B1g | 2 | 0.8370453 | 22.77716 | 183710.206 | 97.30 |
|
||
| ^1B1g | 3 | 1.2098323 | 32.92121 | 265527.487 | 95.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8191738 | 22.29085 | 179787.863 | 99.23 |
|
||
| ^3B1g | 2 | 0.8379353 | 22.80138 | 183905.534 | 99.13 |
|
||
| ^3B1g | 3 | 1.1998417 | 32.64935 | 263334.813 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4731895 | 12.87614 | 103853.079 | 97.88 |
|
||
| ^1B1u | 2 | 0.6430004 | 17.49693 | 141122.284 | 97.17 |
|
||
| ^1B1u | 3 | 0.7077379 | 19.25853 | 155330.520 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3767036 | 10.25063 | 82676.879 | 99.53 |
|
||
| ^3B1u | 2 | 0.4178143 | 11.36930 | 91699.629 | 99.51 |
|
||
| ^3B1u | 3 | 0.6709900 | 18.25857 | 147265.281 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4042979 | 11.00151 | 88733.141 | 95.71 |
|
||
| ^1B2g | 2 | 0.8083029 | 21.99504 | 177401.970 | 96.54 |
|
||
| ^1B2g | 3 | 0.8484038 | 23.08624 | 186203.100 | 94.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3530720 | 9.60758 | 77490.352 | 98.94 |
|
||
| ^3B2g | 2 | 0.7920789 | 21.55356 | 173841.218 | 98.94 |
|
||
| ^3B2g | 3 | 0.8403908 | 22.86820 | 184444.460 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4042979 | 11.00151 | 88733.141 | 95.71 |
|
||
| ^1B3g | 2 | 0.8083029 | 21.99504 | 177401.970 | 96.54 |
|
||
| ^1B3g | 3 | 0.8484038 | 23.08624 | 186203.100 | 94.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3530720 | 9.60758 | 77490.352 | 98.94 |
|
||
| ^3B3g | 2 | 0.7920789 | 21.55356 | 173841.218 | 98.94 |
|
||
| ^3B3g | 3 | 0.8403908 | 22.86820 | 184444.460 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4551063 | 12.38407 | 99884.294 | 98.21 |
|
||
| ^1Au | 2 | 0.4731892 | 12.87613 | 103853.021 | 97.88 |
|
||
| ^1Au | 3 | 1.0267647 | 27.93969 | 225348.805 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4178148 | 11.36932 | 91699.752 | 99.51 |
|
||
| ^3Au | 2 | 0.4542140 | 12.35979 | 99688.450 | 99.34 |
|
||
| ^3Au | 3 | 1.0134816 | 27.57824 | 222433.496 | 98.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6416578790
|
||
2 ^1Ag -108.5412714713
|
||
3 ^1Ag -108.5133306174
|
||
1 ^3Ag -108.6929613855
|
||
2 ^3Ag -108.5879552380
|
||
3 ^3Ag -108.5308538786
|
||
1 ^1B3u -108.7829481985
|
||
2 ^1B3u -108.5794724720
|
||
3 ^1B3u -108.5724644330
|
||
1 ^3B3u -108.8818458095
|
||
2 ^3B3u -108.6113889372
|
||
3 ^3B3u -108.5742176583
|
||
1 ^1B2u -108.7829481985
|
||
2 ^1B2u -108.5794724720
|
||
3 ^1B2u -108.5724644330
|
||
1 ^3B2u -108.8818458095
|
||
2 ^3B2u -108.6113889372
|
||
3 ^3B2u -108.5742176583
|
||
1 ^1B1g -108.4966452951
|
||
2 ^1B1g -108.4923625710
|
||
3 ^1B1g -108.1195756064
|
||
1 ^3B1g -108.5102340815
|
||
2 ^3B1g -108.4914725915
|
||
3 ^3B1g -108.1295661636
|
||
1 ^1B1u -108.8562184179
|
||
2 ^1B1u -108.6864074258
|
||
3 ^1B1u -108.6216699383
|
||
1 ^3B1u -108.9527042885
|
||
2 ^3B1u -108.9115936111
|
||
3 ^3B1u -108.6584178707
|
||
1 ^1B2g -108.9251099246
|
||
2 ^1B2g -108.5211050135
|
||
3 ^1B2g -108.4810041123
|
||
1 ^3B2g -108.9763358418
|
||
2 ^3B2g -108.5373289926
|
||
3 ^3B2g -108.4890170647
|
||
1 ^1B3g -108.9251099246
|
||
2 ^1B3g -108.5211050135
|
||
3 ^1B3g -108.4810041123
|
||
1 ^3B3g -108.9763358418
|
||
2 ^3B3g -108.5373289926
|
||
3 ^3B3g -108.4890170647
|
||
1 ^1Au -108.8743015331
|
||
2 ^1Au -108.8562186816
|
||
3 ^1Au -108.3026431557
|
||
1 ^3Au -108.9115930524
|
||
2 ^3Au -108.8751938652
|
||
3 ^3Au -108.3159262822
|
||
|
||
|
||
Total SCF energy: -108.9719314534
|
||
Total RSTAR energy: -109.3294078686
|
||
Total CCSD energy: -109.3293197931
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6903336 | 18.78493 | 151510.721 | 94.00 |
|
||
| ^1Ag | 2 | 0.7801061 | 21.22777 | 171213.493 | 94.10 |
|
||
| ^1Ag | 3 | 0.8296790 | 22.57671 | 182093.495 | 90.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6375780 | 17.34938 | 139932.194 | 98.60 |
|
||
| ^3Ag | 2 | 0.7387753 | 20.10310 | 162142.435 | 98.68 |
|
||
| ^3Ag | 3 | 0.7902866 | 21.50479 | 173447.864 | 98.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5355147 | 14.57210 | 117531.888 | 89.51 |
|
||
| ^1B3u | 2 | 0.7432244 | 20.22416 | 163118.898 | 95.98 |
|
||
| ^1B3u | 3 | 0.7546050 | 20.53385 | 165616.653 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4430422 | 12.05579 | 97236.518 | 98.35 |
|
||
| ^3B3u | 2 | 0.7134832 | 19.41487 | 156591.466 | 98.89 |
|
||
| ^3B3u | 3 | 0.7476320 | 20.34410 | 164086.265 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5355147 | 14.57210 | 117531.888 | 89.51 |
|
||
| ^1B2u | 2 | 0.7432244 | 20.22416 | 163118.898 | 95.98 |
|
||
| ^1B2u | 3 | 0.7546050 | 20.53385 | 165616.653 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4430422 | 12.05579 | 97236.518 | 98.35 |
|
||
| ^3B2u | 2 | 0.7134832 | 19.41487 | 156591.466 | 98.89 |
|
||
| ^3B2u | 3 | 0.7476320 | 20.34410 | 164086.265 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8175632 | 22.24703 | 179434.382 | 94.46 |
|
||
| ^1B1g | 2 | 0.8228597 | 22.39115 | 180596.833 | 95.25 |
|
||
| ^1B1g | 3 | 0.9008660 | 24.51381 | 197717.237 | 1.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8062604 | 21.93946 | 176953.710 | 98.69 |
|
||
| ^3B1g | 2 | 0.8227865 | 22.38916 | 180580.771 | 98.43 |
|
||
| ^3B1g | 3 | 0.9287304 | 25.27204 | 203832.756 | 1.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4616049 | 12.56091 | 101310.566 | 96.56 |
|
||
| ^1B1u | 2 | 0.6404279 | 17.42693 | 140557.680 | 96.02 |
|
||
| ^1B1u | 3 | 0.7145014 | 19.44257 | 156814.941 | 94.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3633670 | 9.88772 | 79749.837 | 99.43 |
|
||
| ^3B1u | 2 | 0.4079709 | 11.10145 | 89539.270 | 99.39 |
|
||
| ^3B1u | 3 | 0.6711126 | 18.26190 | 147292.191 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4024950 | 10.95245 | 88337.443 | 94.34 |
|
||
| ^1B2g | 2 | 0.7993442 | 21.75126 | 175435.771 | 95.06 |
|
||
| ^1B2g | 3 | 0.8472171 | 23.05395 | 185942.668 | 92.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3505466 | 9.53886 | 76936.075 | 98.78 |
|
||
| ^3B2g | 2 | 0.7846842 | 21.35234 | 172218.282 | 98.65 |
|
||
| ^3B2g | 3 | 0.8332391 | 22.67359 | 182874.846 | 97.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4024950 | 10.95245 | 88337.443 | 94.34 |
|
||
| ^1B3g | 2 | 0.7993442 | 21.75126 | 175435.771 | 95.06 |
|
||
| ^1B3g | 3 | 0.8472171 | 23.05395 | 185942.668 | 92.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3505466 | 9.53886 | 76936.075 | 98.78 |
|
||
| ^3B3g | 2 | 0.7846842 | 21.35234 | 172218.282 | 98.65 |
|
||
| ^3B3g | 3 | 0.8332391 | 22.67359 | 182874.846 | 97.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4470024 | 12.16355 | 98105.686 | 97.60 |
|
||
| ^1Au | 2 | 0.4616050 | 12.56091 | 101310.594 | 96.56 |
|
||
| ^1Au | 3 | 1.0089838 | 27.45585 | 221446.356 | 91.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4079714 | 11.10147 | 89539.382 | 99.39 |
|
||
| ^3Au | 2 | 0.4412966 | 12.00829 | 96853.403 | 99.01 |
|
||
| ^3Au | 3 | 0.9330764 | 25.39030 | 204786.602 | 4.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6389861452
|
||
2 ^1Ag -108.5492137118
|
||
3 ^1Ag -108.4996407732
|
||
1 ^3Ag -108.6917418001
|
||
2 ^3Ag -108.5905444927
|
||
3 ^3Ag -108.5390331693
|
||
1 ^1B3u -108.7938051012
|
||
2 ^1B3u -108.5860954018
|
||
3 ^1B3u -108.5747147927
|
||
1 ^3B3u -108.8862776156
|
||
2 ^3B3u -108.6158365707
|
||
3 ^3B3u -108.5816877544
|
||
1 ^1B2u -108.7938051012
|
||
2 ^1B2u -108.5860954018
|
||
3 ^1B2u -108.5747147927
|
||
1 ^3B2u -108.8862776156
|
||
2 ^3B2u -108.6158365707
|
||
3 ^3B2u -108.5816877544
|
||
1 ^1B1g -108.5117565856
|
||
2 ^1B1g -108.5064600709
|
||
3 ^1B1g -108.4284537676
|
||
1 ^3B1g -108.5230593605
|
||
2 ^3B1g -108.5065332539
|
||
3 ^3B1g -108.4005894121
|
||
1 ^1B1u -108.8677148832
|
||
2 ^1B1u -108.6888918760
|
||
3 ^1B1u -108.6148183437
|
||
1 ^3B1u -108.9659527966
|
||
2 ^3B1u -108.9213488562
|
||
3 ^3B1u -108.6582071853
|
||
1 ^1B2g -108.9268247852
|
||
2 ^1B2g -108.5299755971
|
||
3 ^1B2g -108.4821026515
|
||
1 ^3B2g -108.9787732403
|
||
2 ^3B2g -108.5446355553
|
||
3 ^3B2g -108.4960806792
|
||
1 ^1B3g -108.9268247852
|
||
2 ^1B3g -108.5299755971
|
||
3 ^1B3g -108.4821026515
|
||
1 ^3B3g -108.9787732403
|
||
2 ^3B3g -108.5446355553
|
||
3 ^3B3g -108.4960806792
|
||
1 ^1Au -108.8823173942
|
||
2 ^1Au -108.8677147582
|
||
3 ^1Au -108.3203359469
|
||
1 ^3Au -108.9213483468
|
||
2 ^3Au -108.8880232123
|
||
3 ^3Au -108.3962433698
|
||
|
||
|
||
Total SCF energy: -108.9719314534
|
||
Total RSTAR energy: -109.3293197931
|
||
Total CC3 energy: -109.3454827843
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6863638 | 18.67691 | 150639.440 | 92.07 |
|
||
| ^1Ag | 2 | 0.7745603 | 21.07686 | 169996.342 | 90.73 |
|
||
| ^1Ag | 3 | 0.8131001 | 22.12558 | 178454.832 | 54.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6342974 | 17.26011 | 139212.181 | 98.24 |
|
||
| ^3Ag | 2 | 0.7359501 | 20.02622 | 161522.385 | 98.33 |
|
||
| ^3Ag | 3 | 0.7842802 | 21.34135 | 172129.604 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5303363 | 14.43118 | 116395.362 | 85.07 |
|
||
| ^1B3u | 2 | 0.7353230 | 20.00916 | 161384.744 | 95.01 |
|
||
| ^1B3u | 3 | 0.7501120 | 20.41159 | 164630.553 | 91.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4421717 | 12.03210 | 97045.473 | 97.83 |
|
||
| ^3B3u | 2 | 0.7078478 | 19.26152 | 155354.640 | 98.59 |
|
||
| ^3B3u | 3 | 0.7409702 | 20.16282 | 162624.157 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5303363 | 14.43118 | 116395.362 | 85.07 |
|
||
| ^1B2u | 2 | 0.7353230 | 20.00916 | 161384.744 | 95.01 |
|
||
| ^1B2u | 3 | 0.7501120 | 20.41159 | 164630.553 | 91.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4421717 | 12.03210 | 97045.473 | 97.83 |
|
||
| ^3B2u | 2 | 0.7078478 | 19.26152 | 155354.640 | 98.59 |
|
||
| ^3B2u | 3 | 0.7409702 | 20.16282 | 162624.157 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7958627 | 21.65652 | 174671.665 | 1.60 |
|
||
| ^1B1g | 2 | 0.8099765 | 22.04058 | 177769.288 | 91.60 |
|
||
| ^1B1g | 3 | 0.8149672 | 22.17638 | 178864.615 | 93.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7695210 | 20.93973 | 168890.328 | 0.06 |
|
||
| ^3B1g | 2 | 0.7985267 | 21.72902 | 175256.350 | 97.46 |
|
||
| ^3B1g | 3 | 0.8146519 | 22.16780 | 178795.416 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4570097 | 12.43587 | 100302.025 | 96.06 |
|
||
| ^1B1u | 2 | 0.6250795 | 17.00928 | 137189.099 | 95.43 |
|
||
| ^1B1u | 3 | 0.7094623 | 19.30545 | 155708.981 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3635354 | 9.89230 | 79786.798 | 99.36 |
|
||
| ^3B1u | 2 | 0.4066643 | 11.06590 | 89252.491 | 99.33 |
|
||
| ^3B1u | 3 | 0.6670756 | 18.15205 | 146406.159 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4007537 | 10.90506 | 87955.275 | 92.99 |
|
||
| ^1B2g | 2 | 0.7904570 | 21.50943 | 173485.248 | 93.66 |
|
||
| ^1B2g | 3 | 0.8435220 | 22.95340 | 185131.668 | 88.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3490653 | 9.49855 | 76610.968 | 98.53 |
|
||
| ^3B2g | 2 | 0.7770540 | 21.14472 | 170543.646 | 98.21 |
|
||
| ^3B2g | 3 | 0.8284412 | 22.54303 | 181821.816 | 95.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4007537 | 10.90506 | 87955.275 | 92.99 |
|
||
| ^1B3g | 2 | 0.7904570 | 21.50943 | 173485.248 | 93.66 |
|
||
| ^1B3g | 3 | 0.8435220 | 22.95340 | 185131.668 | 88.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3490653 | 9.49855 | 76610.968 | 98.53 |
|
||
| ^3B3g | 2 | 0.7770540 | 21.14472 | 170543.646 | 98.21 |
|
||
| ^3B3g | 3 | 0.8284412 | 22.54303 | 181821.816 | 95.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4437450 | 12.07492 | 97390.779 | 97.44 |
|
||
| ^1Au | 2 | 0.4570103 | 12.43588 | 100302.158 | 96.06 |
|
||
| ^1Au | 3 | 0.9973059 | 27.13807 | 218883.341 | 87.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4066673 | 11.06598 | 89253.151 | 99.33 |
|
||
| ^3Au | 2 | 0.4366647 | 11.88225 | 95836.814 | 98.84 |
|
||
| ^3Au | 3 | 0.8359310 | 22.74684 | 183465.642 | 2.87 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6591189851
|
||
2 ^1Ag -108.5709224514
|
||
3 ^1Ag -108.5323827328
|
||
1 ^3Ag -108.7111854098
|
||
2 ^3Ag -108.6095326401
|
||
3 ^3Ag -108.5612025941
|
||
1 ^1B3u -108.8151464898
|
||
2 ^1B3u -108.6101597790
|
||
3 ^1B3u -108.5953707861
|
||
1 ^3B3u -108.9033110726
|
||
2 ^3B3u -108.6376349569
|
||
3 ^3B3u -108.6045125984
|
||
1 ^1B2u -108.8151464898
|
||
2 ^1B2u -108.6101597790
|
||
3 ^1B2u -108.5953707861
|
||
1 ^3B2u -108.9033110726
|
||
2 ^3B2u -108.6376349569
|
||
3 ^3B2u -108.6045125984
|
||
1 ^1B1g -108.5496201138
|
||
2 ^1B1g -108.5355063022
|
||
3 ^1B1g -108.5305156270
|
||
1 ^3B1g -108.5759618237
|
||
2 ^3B1g -108.5469560901
|
||
3 ^3B1g -108.5308309190
|
||
1 ^1B1u -108.8884731264
|
||
2 ^1B1u -108.7204032525
|
||
3 ^1B1u -108.6360204594
|
||
1 ^3B1u -108.9819473791
|
||
2 ^3B1u -108.9388185100
|
||
3 ^3B1u -108.6784072329
|
||
1 ^1B2g -108.9447290593
|
||
2 ^1B2g -108.5550258265
|
||
3 ^1B2g -108.5019608327
|
||
1 ^3B2g -108.9964175258
|
||
2 ^3B2g -108.5684287516
|
||
3 ^3B2g -108.5170416257
|
||
1 ^1B3g -108.9447290593
|
||
2 ^1B3g -108.5550258265
|
||
3 ^1B3g -108.5019608327
|
||
1 ^3B3g -108.9964175258
|
||
2 ^3B3g -108.5684287516
|
||
3 ^3B3g -108.5170416257
|
||
1 ^1Au -108.9017377409
|
||
2 ^1Au -108.8884725218
|
||
3 ^1Au -108.3481768936
|
||
1 ^3Au -108.9388155035
|
||
2 ^3Au -108.9088181263
|
||
3 ^3Au -108.5095518057
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 6045.949 1297.720
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:44:05 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 40 minutes 47 seconds
|
||
Total wall time used in DALTON: 21 minutes 38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:44:05 2019
|
||
Host name : nazare070.cluster
|