16122 lines
655 KiB
Plaintext
16122 lines
655 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 10:10:29 2019
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Host name : nazare090.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.800
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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: 9.00000
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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 = 9 :
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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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9 : 0.00000000 0.00000000 1.40000000 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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| 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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||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 20.854771 0.000000 1.000000 0.000000
|
||
IC 20.854771 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 24233.26 MHz ( 0.808334 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.928571428571 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F 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 0.38 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.14 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
|
||
-26.385084 -1.755111 -0.795361
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.791828
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.791828
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.384489 -1.469612 -0.580743
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.668172
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.668172
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:10:29 2019
|
||
Host name : nazare090.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ 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 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 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 -198.637869007 1.75D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002176
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.735918438 3.67D-01 -9.80D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000994
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.740446948 7.57D-02 -4.53D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002268
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.740891668 2.50D-02 -4.45D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001659
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.740924073 5.83D-03 -3.24D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001861
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.740925739 5.57D-04 -1.67D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001812
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.740925757 5.49D-05 -1.83D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001815
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.740925758 4.36D-06 -2.09D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001815
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.740925758 4.89D-07 -1.76D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.740925757610 4.89D-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 : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.43466732 -1.73354071 -0.72468845 0.68222027 0.96764026
|
||
2.11328085 2.23599936 3.20766408 3.83022187 6.96693211
|
||
7.20305187 8.70996402 8.89432590 9.40455018 13.30384374
|
||
22.02091935
|
||
|
||
2 B3u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408
|
||
7.32409371 8.65293717 8.85945058
|
||
|
||
3 B2u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408
|
||
7.32409371 8.65293717 8.85945058
|
||
|
||
4 B1g 2.11328085 7.20305187 8.70996402
|
||
|
||
5 B1u -26.43446036 -1.51437268 0.04361717 0.76994040 1.20408238
|
||
2.30017433 3.19418585 3.42082343 5.00682033 7.37936910
|
||
7.97454668 8.83512318 9.09791366 10.97578065 14.41935171
|
||
22.26424630
|
||
|
||
6 B2g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953
|
||
7.60488379 8.99993154 9.29706239
|
||
|
||
7 B3g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953
|
||
7.60488379 8.99993154 9.29706239
|
||
|
||
8 Au 2.30017433 7.37936910 8.83512318
|
||
|
||
E(LUMO) : 0.04361717 au (symmetry 5)
|
||
- E(HOMO) : -0.67746039 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.72107755 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.164 0.032
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.740925757610
|
||
@ Nuclear repulsion: 28.928571428571
|
||
@ Electronic energy: -227.669497186181
|
||
|
||
@ Final gradient norm: 0.000000488774
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:10:29 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7037 -0.0030 0.0044 0.0342 0.0015 0.0000 0.0729
|
||
2 F :s -0.0121 0.6656 0.1567 -0.2189 0.0444 0.0000 0.4775
|
||
3 F :s 0.0039 0.0033 -0.0052 -0.5084 0.1132 -0.0000 -0.0262
|
||
4 F :s 0.0013 -0.0287 0.0698 2.0687 -0.2378 0.0000 -0.1771
|
||
5 F :pz -0.0016 -0.0654 0.6181 -0.0487 -0.0982 0.0000 -0.3944
|
||
6 F :pz 0.0005 -0.0185 0.0365 -0.1394 -1.0701 -0.0000 -0.0285
|
||
7 F :pz 0.0005 0.0108 0.0010 0.2192 0.9778 -0.0000 0.3443
|
||
8 F :dxx 0.0009 0.0002 0.0006 -0.0506 0.0086 0.0051 -0.0025
|
||
9 F :dyy 0.0009 0.0002 0.0006 -0.0506 0.0086 -0.0051 -0.0025
|
||
10 F :dzz 0.0008 0.0015 -0.0037 -0.0526 0.0148 0.0000 -0.0179
|
||
11 F :dxx 0.0016 0.0005 -0.0003 -0.3589 0.0611 -0.3498 0.1335
|
||
12 F :dyy 0.0016 0.0005 -0.0003 -0.3589 0.0611 0.3498 0.1335
|
||
13 F :dzz 0.0015 0.0092 -0.0234 -0.3778 0.1517 -0.0000 -0.3814
|
||
14 F :fxxz 0.0001 0.0017 -0.0033 0.0128 0.0697 0.0052 0.0057
|
||
15 F :fyyz 0.0001 0.0017 -0.0033 0.0128 0.0697 -0.0052 0.0057
|
||
16 F :fzzz 0.0001 0.0000 0.0002 0.0109 0.0696 -0.0000 0.0028
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6382 0.0954 0.1592 -0.0000 0.0000 0.0547
|
||
2 F :s -2.9310 0.3612 0.5654 -0.0000 0.0000 0.2108
|
||
3 F :s 0.9675 -0.0851 -0.2186 0.0000 -0.0000 -0.0991
|
||
4 F :s -0.7321 0.0358 0.0315 -0.0000 -0.0000 0.0302
|
||
5 F :pz 0.0825 2.4342 -0.2706 -0.0000 0.0000 -0.1451
|
||
6 F :pz -0.1568 -3.9633 0.8180 -0.0000 0.0000 2.4423
|
||
7 F :pz 0.0657 -0.0966 -0.0996 0.0000 -0.0000 -0.3644
|
||
8 F :dxx 0.1368 -0.0164 -0.0511 -0.0148 0.4077 0.1704
|
||
9 F :dyy 0.1368 -0.0164 -0.0511 0.0148 -0.4077 0.1704
|
||
10 F :dzz 0.1368 -0.0135 -0.0253 0.0000 0.0000 -0.3965
|
||
11 F :dxx 0.8428 0.0135 -0.1051 -0.0040 -0.1962 -0.1731
|
||
12 F :dyy 0.8428 0.0135 -0.1051 0.0040 0.1962 -0.1731
|
||
13 F :dzz 0.6536 -0.1783 -0.1206 0.0000 -0.0000 0.1621
|
||
14 F :fxxz 0.0056 0.2811 0.1896 -0.3519 -0.0162 -0.3690
|
||
15 F :fyyz 0.0056 0.2811 0.1896 0.3519 0.0162 -0.3690
|
||
16 F :fzzz 0.0061 0.2722 -0.2607 0.0000 -0.0000 -0.3716
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555
|
||
2 F :px 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104
|
||
3 F :px -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546
|
||
4 F :dxz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042
|
||
5 F :dxz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583
|
||
6 F :fxxx -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134
|
||
7 F :fxyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134
|
||
8 F :fxzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820
|
||
|
||
Orbital 8
|
||
1 F :px 0.0507
|
||
2 F :px 3.2121
|
||
3 F :px -0.4211
|
||
4 F :dxz -0.0641
|
||
5 F :dxz 0.0462
|
||
6 F :fxxx -0.5299
|
||
7 F :fxyy -0.5299
|
||
8 F :fxzz -0.5810
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555
|
||
2 F :py 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104
|
||
3 F :py -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546
|
||
4 F :dyz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042
|
||
5 F :dyz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583
|
||
6 F :fxxy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134
|
||
7 F :fyyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134
|
||
8 F :fyzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820
|
||
|
||
Orbital 8
|
||
1 F :py 0.0507
|
||
2 F :py 3.2121
|
||
3 F :py -0.4211
|
||
4 F :dyz -0.0641
|
||
5 F :dyz 0.0462
|
||
6 F :fxxy -0.5299
|
||
7 F :fyyy -0.5299
|
||
8 F :fyzz -0.5810
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0101 0.0297 0.8155
|
||
2 F :dxy 0.6997 0.0080 -0.3924
|
||
3 F :fxyz -0.0104 0.7037 -0.0324
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7037 -0.0009 0.0021 0.0472 -0.0843 -0.0000 -0.1386
|
||
2 F :s -0.0121 0.7202 -0.1925 -0.0353 -0.5030 -0.0000 -0.4954
|
||
3 F :s 0.0040 0.0044 -0.0095 -0.2884 -0.6426 0.0000 -0.2466
|
||
4 F :s 0.0004 0.0112 -0.1708 0.8077 4.4925 0.0000 2.7236
|
||
5 F :pz -0.0016 0.0812 0.7313 -0.2621 0.0436 0.0000 -0.9511
|
||
6 F :pz 0.0008 -0.0058 -0.0524 -0.6328 0.5532 -0.0000 1.4927
|
||
7 F :pz 0.0009 -0.0139 0.2700 1.0422 -1.9496 -0.0000 -1.2057
|
||
8 F :dxx 0.0009 0.0012 -0.0026 -0.0340 -0.0449 0.0011 -0.0090
|
||
9 F :dyy 0.0009 0.0012 -0.0026 -0.0340 -0.0449 -0.0011 -0.0090
|
||
10 F :dzz 0.0008 -0.0005 0.0008 -0.0268 -0.0578 0.0000 -0.0013
|
||
11 F :dxx 0.0018 0.0025 -0.0061 -0.1835 -0.4949 -0.3604 -0.4731
|
||
12 F :dyy 0.0018 0.0025 -0.0061 -0.1835 -0.4949 0.3604 -0.4731
|
||
13 F :dzz 0.0016 -0.0013 0.0022 -0.2340 -0.4857 0.0000 0.3220
|
||
14 F :fxxz 0.0000 -0.0000 0.0045 0.0418 -0.0359 -0.0024 -0.1117
|
||
15 F :fyyz 0.0000 -0.0000 0.0045 0.0418 -0.0359 0.0024 -0.1117
|
||
16 F :fzzz 0.0000 0.0006 0.0050 0.0435 -0.0360 0.0000 -0.0997
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5994 -0.1561 0.0000 0.0599 -0.0000
|
||
2 F :s -2.7649 -0.7948 -0.0000 0.0836 -0.0000
|
||
3 F :s 1.0857 0.2281 0.0000 -0.0190 0.0000
|
||
4 F :s -2.0327 -0.3479 -0.0000 -0.4198 0.0000
|
||
5 F :pz -0.6392 2.3873 -0.0000 0.4456 0.0000
|
||
6 F :pz 0.9375 -4.0215 0.0000 0.4794 -0.0000
|
||
7 F :pz 0.6200 -0.3253 0.0000 -0.0936 -0.0000
|
||
8 F :dxx 0.1445 0.0149 0.0256 -0.1052 0.4107
|
||
9 F :dyy 0.1445 0.0149 -0.0256 -0.1052 -0.4107
|
||
10 F :dzz 0.1315 0.0382 0.0000 0.1969 -0.0000
|
||
11 F :dxx 0.9308 0.1386 -0.0044 0.1057 -0.2135
|
||
12 F :dyy 0.9308 0.1386 0.0044 0.1057 0.2135
|
||
13 F :dzz 0.8089 0.5809 0.0000 0.0130 -0.0000
|
||
14 F :fxxz -0.0701 0.2081 -0.3541 0.0645 0.0257
|
||
15 F :fyyz -0.0701 0.2081 0.3541 0.0645 -0.0257
|
||
16 F :fzzz -0.0697 0.3052 -0.0000 -0.2977 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033
|
||
2 F :px -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556
|
||
3 F :px 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280
|
||
4 F :dxz -0.0002 0.0060 0.0091 0.0005 -0.0000 -0.2106 -0.3599
|
||
5 F :dxz 0.0016 0.0142 0.8050 -0.0176 0.0000 0.0290 0.2102
|
||
6 F :fxxx 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216
|
||
7 F :fxyy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216
|
||
8 F :fxzz 0.0013 0.0649 -0.0029 -0.3120 0.0000 0.4958 -0.4996
|
||
|
||
Orbital 8
|
||
1 F :px 0.1020
|
||
2 F :px -1.5479
|
||
3 F :px 0.0905
|
||
4 F :dxz -0.7356
|
||
5 F :dxz 0.5155
|
||
6 F :fxxx 0.2827
|
||
7 F :fxyy 0.2827
|
||
8 F :fxzz 0.0777
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033
|
||
2 F :py -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556
|
||
3 F :py 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280
|
||
4 F :dyz -0.0002 0.0060 0.0091 0.0005 0.0000 -0.2106 -0.3599
|
||
5 F :dyz 0.0016 0.0142 0.8050 -0.0176 -0.0000 0.0290 0.2102
|
||
6 F :fxxy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216
|
||
7 F :fyyy 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216
|
||
8 F :fyzz 0.0013 0.0649 -0.0029 -0.3120 -0.0000 0.4958 -0.4996
|
||
|
||
Orbital 8
|
||
1 F :py 0.1020
|
||
2 F :py -1.5479
|
||
3 F :py 0.0905
|
||
4 F :dyz -0.7356
|
||
5 F :dyz 0.5155
|
||
6 F :fxxy 0.2827
|
||
7 F :fyyy 0.2827
|
||
8 F :fyzz 0.0777
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0022 -0.0511 -0.8214
|
||
2 F :dxy 0.7209 0.0087 0.4271
|
||
3 F :fxyz 0.0048 0.7081 -0.0513
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:10:29 2019
|
||
Host name : nazare090.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.3065055426274057
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3064881694579071
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3142570449988682
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3158062673183792
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3157461370612111
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3157356433159180
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3157455259129449
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3157455058631626
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3157453531462124
|
||
Iter. 9: Coupled cluster CC2 energy : -199.3157453558268628
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.315745355827
|
||
Final 2-norm of the CC vector function: 1.02112075D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
|
||
Total MP2 energy: -199.3065055426
|
||
|
||
Total CC2 energy: -199.3157453558
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9558985094 26.0113216038
|
||
2 1.0737481891 29.2181745182
|
||
3 1.0969271639 29.8489065082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.359846846471441
|
||
@@ 1 2 -198.241997166734023
|
||
@@ 1 3 -198.218818191890620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8200 %
|
||
|
||
Double Excitation Contribution : 10.1800 %
|
||
|
||
||T1||/||T2|| : 2.9704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.919910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.167005 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.181190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.189547
|
||
|
||
Printed all double excitations greater than 0.063812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6003 %
|
||
|
||
Double Excitation Contribution : 4.3997 %
|
||
|
||
||T1||/||T2|| : 4.6614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.909286 |
|
||
| 2 2 | 1 1 | 40 | | -0.208601 |
|
||
| 3 3 | 1 1 | 47 | | -0.208601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.070644 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.074300 |
|
||
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.053861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195551
|
||
|
||
Printed all double excitations greater than 0.041951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9179 %
|
||
|
||
Double Excitation Contribution : 9.0821 %
|
||
|
||
||T1||/||T2|| : 3.1640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.343451 |
|
||
| 2 2 | 1 1 | 40 | | 0.484202 |
|
||
| 3 3 | 1 1 | 47 | | 0.484202 |
|
||
| 6 6 | 1 1 | 82 | | -0.392944 |
|
||
| 7 7 | 1 1 | 89 | | -0.392944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.096385 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.096385 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.138255 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.138255 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.070698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.190702
|
||
|
||
Printed all double excitations greater than 0.060273
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 68
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8721702497 23.7329597618
|
||
2 0.9982886968 27.1648172819
|
||
3 1.0480056343 28.5176839704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.443575106100582
|
||
@@ 1 2 -198.317456658998594
|
||
@@ 1 3 -198.267739721480723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2589 % / 1.1171 %
|
||
|
||
||T1||/||T2|| : 8.4661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.965837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.052776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4392 % / 0.5398 %
|
||
|
||
||T1||/||T2|| : 10.0570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.326059 |
|
||
| 2 2 | 1 1 | 40 | | 0.552524 |
|
||
| 3 3 | 1 1 | 47 | | 0.552518 |
|
||
| 6 6 | 1 1 | 82 | | 0.345849 |
|
||
| 7 7 | 1 1 | 89 | | 0.345852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030589 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030587 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.034543 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.034541 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.020180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
|
||
Printed all double excitations greater than 0.019789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5753 % / 0.9975 %
|
||
|
||
||T1||/||T2|| : 7.9108
|
||
|
||
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 | 40 | | -0.651450 |
|
||
| 3 3 | 1 1 | 47 | | 0.651441 |
|
||
| 6 6 | 1 1 | 82 | | -0.257744 |
|
||
| 7 7 | 1 1 | 89 | | 0.257738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.044786 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.044788 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.049918 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049915 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.030391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1468162302 3.9950728476
|
||
2 0.9356617908 25.4606524803
|
||
3 0.9660173985 26.2866705844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.168929125648816
|
||
@@ 2 2 -198.380083565018339
|
||
@@ 2 3 -198.349727957316048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0302 %
|
||
|
||
Double Excitation Contribution : 4.9698 %
|
||
|
||
||T1||/||T2|| : 4.3728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.968128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159677 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.048580 |
|
||
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.045841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194967
|
||
|
||
Printed all double excitations greater than 0.044586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7069 %
|
||
|
||
Double Excitation Contribution : 7.2931 %
|
||
|
||
||T1||/||T2|| : 3.5653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.955291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.055184 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.153494 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.057196 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.098251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192569
|
||
|
||
Printed all double excitations greater than 0.054011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2482 %
|
||
|
||
Double Excitation Contribution : 6.7518 %
|
||
|
||
||T1||/||T2|| : 3.7163
|
||
|
||
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 | 22 | | 0.957938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.054506 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.061464 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.052194 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.178226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193130
|
||
|
||
Printed all double excitations greater than 0.051969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1025004798 2.7891799362
|
||
2 0.9105011370 24.7759962624
|
||
3 0.9453256598 25.7236197314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.213244876075777
|
||
@@ 2 2 -198.405244218832877
|
||
@@ 2 3 -198.370419696060878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2970 % / 1.0406 %
|
||
|
||
||T1||/||T2|| : 8.5884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.984648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.066947 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5128 % / 0.9942 %
|
||
|
||
||T1||/||T2|| : 8.0843
|
||
|
||
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 | 22 | | 0.491585 |
|
||
| 5 6 | 2 1 | 53 | | 0.852880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.047818 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.048567 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
|
||
Printed all double excitations greater than 0.024552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9137 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6505 % / 2.4359 %
|
||
|
||
||T1||/||T2|| : 4.8448
|
||
|
||
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 | 22 | | 0.852299 |
|
||
| 5 6 | 2 1 | 53 | | -0.460150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.090688 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.063150 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.065939 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.102757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.195871
|
||
|
||
|
||
Printed all double excitations greater than 0.040429
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1468162302 3.9950728476
|
||
2 0.9356617908 25.4606524803
|
||
3 0.9660173985 26.2866705844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.168929125648816
|
||
@@ 3 2 -198.380083565018339
|
||
@@ 3 3 -198.349727957316048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0302 %
|
||
|
||
Double Excitation Contribution : 4.9698 %
|
||
|
||
||T1||/||T2|| : 4.3728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.968128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159677 |
|
||
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.045841 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.048580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194967
|
||
|
||
Printed all double excitations greater than 0.044586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7069 %
|
||
|
||
Double Excitation Contribution : 7.2931 %
|
||
|
||
||T1||/||T2|| : 3.5653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.955291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.153494 |
|
||
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.055184 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.098251 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.057196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192569
|
||
|
||
Printed all double excitations greater than 0.054011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2482 %
|
||
|
||
Double Excitation Contribution : 6.7518 %
|
||
|
||
||T1||/||T2|| : 3.7163
|
||
|
||
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 | 25 | | 0.957938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.054506 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.178226 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.052194 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.061464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193130
|
||
|
||
Printed all double excitations greater than 0.051969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1025004798 2.7891799362
|
||
2 0.9105011370 24.7759962624
|
||
3 0.9453256598 25.7236197314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.213244876075805
|
||
@@ 3 2 -198.405244218832905
|
||
@@ 3 3 -198.370419696060878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2970 % / 1.0406 %
|
||
|
||
||T1||/||T2|| : 8.5884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.984648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.066947 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5128 % / 0.9942 %
|
||
|
||
||T1||/||T2|| : 8.0843
|
||
|
||
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 | 25 | | 0.491585 |
|
||
| 5 7 | 2 1 | 56 | | 0.852880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.047818 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.048567 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
|
||
Printed all double excitations greater than 0.024552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9137 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6505 % / 2.4359 %
|
||
|
||
||T1||/||T2|| : 4.8448
|
||
|
||
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 | 25 | | 0.852299 |
|
||
| 5 7 | 2 1 | 56 | | -0.460150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.090688 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.063150 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.065939 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.102757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.195871
|
||
|
||
|
||
Printed all double excitations greater than 0.040429
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0769005182 29.3039537579
|
||
2 1.0787749506 29.3549596559
|
||
3 1.1209654599 30.5030218145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.238844837580189
|
||
@@ 4 2 -198.236970405262042
|
||
@@ 4 3 -198.194779895960124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9563 %
|
||
|
||
Double Excitation Contribution : 6.0437 %
|
||
|
||
||T1||/||T2|| : 3.9429
|
||
|
||
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 | 17 | | -0.681205 |
|
||
| 3 2 | 1 1 | 10 | | 0.681205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.125382 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.125382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.193862
|
||
|
||
Printed all double excitations greater than 0.049168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0680 %
|
||
|
||
Double Excitation Contribution : 6.9320 %
|
||
|
||
||T1||/||T2|| : 3.6641
|
||
|
||
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 | 17 | | 0.681682 |
|
||
| 3 2 | 1 1 | 10 | | 0.681682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.131831 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.131831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.192943
|
||
|
||
Printed all double excitations greater than 0.052657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5302 %
|
||
|
||
Double Excitation Contribution : 6.4698 %
|
||
|
||
||T1||/||T2|| : 3.8022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.682804 |
|
||
| 7 6 | 1 1 | 30 | | -0.682804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.113215 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.113215 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.069864 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.069864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.193422
|
||
|
||
Printed all double excitations greater than 0.050871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0480054525 28.5176790231
|
||
2 1.0768747953 29.3032538013
|
||
3 1.1096756487 30.1958104265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.267739903291243
|
||
@@ 4 2 -198.238870560512822
|
||
@@ 4 3 -198.206069707078541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5753 % / 0.9974 %
|
||
|
||
||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 | 17 | | 0.651440 |
|
||
| 3 2 | 1 1 | 10 | | 0.651440 |
|
||
| 6 7 | 1 1 | 37 | | 0.257755 |
|
||
| 7 6 | 1 1 | 30 | | 0.257755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.044785 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.044785 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.049914 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.049914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9952 % / 1.6035 %
|
||
|
||
||T1||/||T2|| : 6.1222
|
||
|
||
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 | 17 | | 0.694016 |
|
||
| 3 2 | 1 1 | 10 | | -0.694016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.058124 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.058124 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.064068 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.064068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197384
|
||
|
||
|
||
Printed all double excitations greater than 0.032241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2942 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5390 % / 2.1667 %
|
||
|
||
||T1||/||T2|| : 5.0975
|
||
|
||
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 | 17 | | 0.221327 |
|
||
| 3 2 | 1 1 | 10 | | 0.221327 |
|
||
| 6 7 | 1 1 | 37 | | -0.656917 |
|
||
| 7 6 | 1 1 | 30 | | -0.656917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.049819 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.049819 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.057044 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.061468 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.057044 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.061468 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.052920 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.052920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.196259
|
||
|
||
|
||
Printed all double excitations greater than 0.038501
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5363115805 14.5937804724
|
||
2 0.9769581330 26.5843831149
|
||
3 1.0357869223 28.1851959026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.779433775357830
|
||
@@ 5 2 -198.338787222796697
|
||
@@ 5 3 -198.279958433519852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8316 %
|
||
|
||
Double Excitation Contribution : 3.1684 %
|
||
|
||
||T1||/||T2|| : 5.5282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.931884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.084067 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.046092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
Printed all single excitations greater than 0.196806
|
||
|
||
Printed all double excitations greater than 0.035600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3862 %
|
||
|
||
Double Excitation Contribution : 5.6138 %
|
||
|
||
||T1||/||T2|| : 4.1004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.686044 |
|
||
| 3 7 | 1 1 | 90 | | 0.686044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.109426 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.109426 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.048220 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.048220 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.067919 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.067919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.194305
|
||
|
||
Printed all double excitations greater than 0.047387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2865 %
|
||
|
||
Double Excitation Contribution : 7.7135 %
|
||
|
||
||T1||/||T2|| : 3.4589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.565006 |
|
||
| 3 7 | 1 1 | 90 | | 0.565006 |
|
||
| 5 1 | 1 2 | 15 | | -0.291550 |
|
||
| 5 1 | 2 3 | 30 | | -0.379234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.117671 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.117671 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.085900 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.060851 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.060851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.192132
|
||
|
||
Printed all double excitations greater than 0.055546
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2154584099 5.8629215731
|
||
2 0.9170777586 24.9549552390
|
||
3 0.9536623276 25.9504720029
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.100286945926712
|
||
@@ 5 2 -198.398667597250324
|
||
@@ 5 3 -198.362083028224731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1205 % / 0.3499 %
|
||
|
||
||T1||/||T2|| : 14.5468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.986127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.016414 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199529
|
||
|
||
|
||
Printed all double excitations greater than 0.013716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6731 % / 0.8913 %
|
||
|
||
||T1||/||T2|| : 7.9323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.672910 |
|
||
| 3 7 | 1 1 | 90 | | 0.672910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.048728 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.048728 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.042090 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.042090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.198429
|
||
|
||
|
||
Printed all double excitations greater than 0.025015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7755 % / 1.2154 %
|
||
|
||
||T1||/||T2|| : 7.0162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.695004 |
|
||
| 3 7 | 1 1 | 90 | | -0.695004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.052407 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.052407 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.048339 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.048339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2530146263 6.8848782074
|
||
2 0.8578661317 23.3437249105
|
||
3 1.0371130431 28.2212814847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.062730729511486
|
||
@@ 6 2 -198.457879224121967
|
||
@@ 6 3 -198.278632312736647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5677 %
|
||
|
||
Double Excitation Contribution : 6.4323 %
|
||
|
||
||T1||/||T2|| : 3.8140
|
||
|
||
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 | 22 | | 0.961122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.192258 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.051454 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.193461
|
||
|
||
Printed all double excitations greater than 0.050724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9488 %
|
||
|
||
Double Excitation Contribution : 6.0512 %
|
||
|
||
||T1||/||T2|| : 3.9403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.964772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.154569 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066317 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.063495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.193854
|
||
|
||
Printed all double excitations greater than 0.049198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4880 %
|
||
|
||
Double Excitation Contribution : 7.5120 %
|
||
|
||
||T1||/||T2|| : 3.5088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 23 | | 0.950091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.079956 |
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.057256 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.168681 |
|
||
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.058923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192341
|
||
|
||
Printed all double excitations greater than 0.054816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2195530206 5.9743415986
|
||
2 0.8374010795 22.7868425128
|
||
3 1.0232242172 27.8433473082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.096192335206354
|
||
@@ 6 2 -198.478344276301812
|
||
@@ 6 3 -198.292521138590615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 1.2595 %
|
||
|
||
||T1||/||T2|| : 7.9743
|
||
|
||
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 | 22 | | 0.984062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.078482 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025463 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198446
|
||
|
||
|
||
Printed all double excitations greater than 0.024886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8475 % / 1.3319 %
|
||
|
||
||T1||/||T2|| : 6.6996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.978314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.073942 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.068845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197809
|
||
|
||
|
||
Printed all double excitations greater than 0.029526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9903 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1258 % / 1.8839 %
|
||
|
||
||T1||/||T2|| : 5.6768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.225606 |
|
||
| 5 2 | 2 1 | 23 | | 0.951756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.046158 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.081085 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.082534 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.036743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.196967
|
||
|
||
|
||
Printed all double excitations greater than 0.034697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2530146263 6.8848782074
|
||
2 0.8578661317 23.3437249105
|
||
3 1.0371130431 28.2212814847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.062730729511458
|
||
@@ 7 2 -198.457879224121996
|
||
@@ 7 3 -198.278632312736647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5677 %
|
||
|
||
Double Excitation Contribution : 6.4323 %
|
||
|
||
||T1||/||T2|| : 3.8140
|
||
|
||
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 | 25 | | 0.961122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.192258 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.051454 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.193461
|
||
|
||
Printed all double excitations greater than 0.050724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9488 %
|
||
|
||
Double Excitation Contribution : 6.0512 %
|
||
|
||
||T1||/||T2|| : 3.9403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.964772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.154569 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066317 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.063495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.193854
|
||
|
||
Printed all double excitations greater than 0.049198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4880 %
|
||
|
||
Double Excitation Contribution : 7.5120 %
|
||
|
||
||T1||/||T2|| : 3.5088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 26 | | 0.950091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.079956 |
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.057256 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.168681 |
|
||
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.058923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192341
|
||
|
||
Printed all double excitations greater than 0.054816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2195530206 5.9743415986
|
||
2 0.8374010795 22.7868425128
|
||
3 1.0232242172 27.8433473082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.096192335206354
|
||
@@ 7 2 -198.478344276301812
|
||
@@ 7 3 -198.292521138590615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 1.2595 %
|
||
|
||
||T1||/||T2|| : 7.9743
|
||
|
||
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 | 25 | | 0.984062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.078482 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025463 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198446
|
||
|
||
|
||
Printed all double excitations greater than 0.024886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8475 % / 1.3319 %
|
||
|
||
||T1||/||T2|| : 6.6996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.978314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.073942 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.068845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197809
|
||
|
||
|
||
Printed all double excitations greater than 0.029526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9903 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1258 % / 1.8839 %
|
||
|
||
||T1||/||T2|| : 5.6768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.225606 |
|
||
| 5 3 | 2 1 | 26 | | 0.951756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.046158 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.081085 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.082534 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.036743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.196967
|
||
|
||
|
||
Printed all double excitations greater than 0.034697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9757856142 26.5524772545
|
||
2 0.9769589152 26.5844043988
|
||
3 1.2214600166 33.2376178095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.339959741626927
|
||
@@ 8 2 -198.338786440629320
|
||
@@ 8 3 -198.094285339199871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5991 %
|
||
|
||
Double Excitation Contribution : 5.4009 %
|
||
|
||
||T1||/||T2|| : 4.1852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.686405 |
|
||
| 3 6 | 1 1 | 30 | | 0.686539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.108786 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.108764 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.047154 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.047144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194524
|
||
|
||
Printed all double excitations greater than 0.046480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3861 %
|
||
|
||
Double Excitation Contribution : 5.6139 %
|
||
|
||
||T1||/||T2|| : 4.1004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.686077 |
|
||
| 3 6 | 1 1 | 30 | | 0.686010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.109419 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.109428 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.048216 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.048219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.194305
|
||
|
||
Printed all double excitations greater than 0.047387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7611 %
|
||
|
||
Double Excitation Contribution : 7.2389 %
|
||
|
||
||T1||/||T2|| : 3.5797
|
||
|
||
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 | 17 | | -0.679889 |
|
||
| 7 2 | 1 1 | 10 | | -0.680557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.059372 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.059315 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.130996 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.130862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.192625
|
||
|
||
Printed all double excitations greater than 0.053810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9536621493 25.9504671521
|
||
2 0.9762315780 26.5646125458
|
||
3 1.2056157542 32.8064734969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.362083206491661
|
||
@@ 8 2 -198.339513777865051
|
||
@@ 8 3 -198.110129601633275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7755 % / 1.2155 %
|
||
|
||
||T1||/||T2|| : 7.0162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.695002 |
|
||
| 3 6 | 1 1 | 30 | | 0.695006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.052404 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.052404 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.048337 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.048337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8910 % / 1.4032 %
|
||
|
||
||T1||/||T2|| : 6.5259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.697678 |
|
||
| 3 6 | 1 1 | 30 | | -0.697667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.055306 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.055308 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.051092 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.051093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.197692
|
||
|
||
|
||
Printed all double excitations greater than 0.030293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3279 % / 1.9585 %
|
||
|
||
||T1||/||T2|| : 5.4248
|
||
|
||
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 | 17 | | -0.693972 |
|
||
| 7 2 | 1 1 | 10 | | -0.693787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.062026 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.068111 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.062049 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.068136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.196686
|
||
|
||
|
||
Printed all double excitations greater than 0.036257
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3157453558268628
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2958066910402977
|
||
Iter. 2: Coupled cluster CCSD energy : -199.3053874804853933
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3093105148942925
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3096585544372488
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3097381034849889
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3097227304538706
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3097155866179548
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3097105686622683
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3097097390608496
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3097094131334188
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3097092912113055
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3097092885489019
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.309709288549
|
||
Final 2-norm of the CC vector function: 7.22722879D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
|
||
Total RSTAR energy: -199.3157453558
|
||
|
||
Total CCSD energy: -199.3097092885
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
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 0.4438287202 12.0771938294
|
||
2 0.8263554762 22.4862763562
|
||
3 0.9934144050 27.0321810553
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.865880568324371
|
||
@@ 1 2 -198.483353812372712
|
||
@@ 1 3 -198.316294883505975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3203 %
|
||
|
||
Double Excitation Contribution : 99.6797 %
|
||
|
||
||T1||/||T2|| : 0.0567
|
||
|
||
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 | 40 | | -0.014735 |
|
||
| 3 3 | 1 1 | 47 | | -0.014735 |
|
||
| 5 5 | 1 2 | 68 | | -0.040835 |
|
||
| 6 6 | 1 1 | 82 | | 0.021388 |
|
||
| 7 7 | 1 1 | 89 | | 0.021388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.582505 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.582505 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.367610 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.367610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.011319
|
||
|
||
Printed all double excitations greater than 0.199679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.8401 %
|
||
|
||
Double Excitation Contribution : 54.1599 %
|
||
|
||
||T1||/||T2|| : 0.9200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.657806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.638872 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.160890 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.160890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.135411
|
||
|
||
Printed all double excitations greater than 0.147187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3720 %
|
||
|
||
Double Excitation Contribution : 69.6280 %
|
||
|
||
||T1||/||T2|| : 0.6605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.304337 |
|
||
| 1 1 | 2 3 | 28 | | 0.138188 |
|
||
| 2 2 | 1 1 | 40 | | 0.126069 |
|
||
| 3 3 | 1 1 | 47 | | 0.126069 |
|
||
| 5 5 | 1 2 | 68 | | -0.393456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.227713 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.227713 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.451138 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.358604 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.358604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
Printed all single excitations greater than 0.110222
|
||
|
||
Printed all double excitations greater than 0.166887
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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 0.8603149284 23.4103600593
|
||
2 0.9924106004 27.0048661403
|
||
3 1.0474785828 28.5033421685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.449394360109125
|
||
@@ 1 2 -198.317298688194427
|
||
@@ 1 3 -198.262230705741104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2006 % / 1.8105 %
|
||
|
||
||T1||/||T2|| : 6.9803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.963340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.075727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
|
||
Printed all double excitations greater than 0.028362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3302 % / 0.8105 %
|
||
|
||
||T1||/||T2|| : 9.3095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.360571 |
|
||
| 2 2 | 1 1 | 40 | | 0.522217 |
|
||
| 3 3 | 1 1 | 47 | | 0.522217 |
|
||
| 6 6 | 1 1 | 82 | | 0.374888 |
|
||
| 7 7 | 1 1 | 89 | | 0.374888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.021847 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.024206 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.021847 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.024206 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.034338 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.034338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2479 % / 1.0822 %
|
||
|
||
||T1||/||T2|| : 8.6128
|
||
|
||
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 | 40 | | -0.598533 |
|
||
| 3 3 | 1 1 | 47 | | 0.598531 |
|
||
| 6 6 | 1 1 | 82 | | -0.365555 |
|
||
| 7 7 | 1 1 | 89 | | 0.365554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.024823 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.026304 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.024823 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026304 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.043961 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.043961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.1411637345 3.8412606151
|
||
2 0.8513025026 23.1651194769
|
||
3 0.9504844613 25.8639978633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.168545554083181
|
||
@@ 2 2 -198.458406785956385
|
||
@@ 2 3 -198.359224827203690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2091 %
|
||
|
||
Double Excitation Contribution : 7.7909 %
|
||
|
||
||T1||/||T2|| : 3.4403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.953261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.231025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.192051
|
||
|
||
Printed all double excitations greater than 0.055824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3197 %
|
||
|
||
Double Excitation Contribution : 92.6803 %
|
||
|
||
||T1||/||T2|| : 0.2810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.104988 |
|
||
| 1 2 | 4 1 | 25 | | -0.055152 |
|
||
| 5 6 | 1 1 | 52 | | 0.209701 |
|
||
| 5 6 | 2 1 | 53 | | -0.106354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.917867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.054110
|
||
|
||
Printed all double excitations greater than 0.192541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8555 %
|
||
|
||
Double Excitation Contribution : 5.1445 %
|
||
|
||
||T1||/||T2|| : 4.2940
|
||
|
||
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 | 22 | | 0.383558 |
|
||
| 5 6 | 2 1 | 53 | | 0.887754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056260 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.094842 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.055847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194788
|
||
|
||
Printed all double excitations greater than 0.045363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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
|
||
2 9.10859578D-01 3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 9.10859578D-01-3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.09899408
|
||
2 0.91085958
|
||
3 0.91085958
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00344310
|
||
3 -0.00344310
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0989169073 2.6916659685
|
||
2 0.7926597508 21.5693690259
|
||
3 0.9111279376 24.7930523732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.210792381283596
|
||
@@ 2 2 -198.517049537780053
|
||
@@ 2 3 -198.398581350996409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 1.5130 %
|
||
|
||
||T1||/||T2|| : 7.6170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.982202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.091967 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6420 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7992 % / 81.5587 %
|
||
|
||
||T1||/||T2|| : 0.4306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.196139 |
|
||
| 1 2 | 4 1 | 25 | | -0.102454 |
|
||
| 5 6 | 1 1 | 52 | | 0.283073 |
|
||
| 5 6 | 2 1 | 53 | | -0.120036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.866335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.079100
|
||
|
||
|
||
Printed all double excitations greater than 0.183693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2824 % / 1.3161 %
|
||
|
||
||T1||/||T2|| : 7.8460
|
||
|
||
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 | 22 | | 0.590947 |
|
||
| 5 6 | 2 1 | 53 | | 0.785973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.042063 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.032392 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025675 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.032786 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.027365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.1411637345 3.8412606151
|
||
2 0.8513025026 23.1651194769
|
||
3 0.9504844613 25.8639978633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.168545554083181
|
||
@@ 3 2 -198.458406785956413
|
||
@@ 3 3 -198.359224827203661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2091 %
|
||
|
||
Double Excitation Contribution : 7.7909 %
|
||
|
||
||T1||/||T2|| : 3.4403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.953261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.231025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.192051
|
||
|
||
Printed all double excitations greater than 0.055824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3197 %
|
||
|
||
Double Excitation Contribution : 92.6803 %
|
||
|
||
||T1||/||T2|| : 0.2810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.104988 |
|
||
| 1 3 | 4 1 | 28 | | -0.055152 |
|
||
| 5 7 | 1 1 | 55 | | 0.209701 |
|
||
| 5 7 | 2 1 | 56 | | -0.106354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.917867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.054110
|
||
|
||
Printed all double excitations greater than 0.192541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8555 %
|
||
|
||
Double Excitation Contribution : 5.1445 %
|
||
|
||
||T1||/||T2|| : 4.2940
|
||
|
||
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 | 25 | | 0.383558 |
|
||
| 5 7 | 2 1 | 56 | | 0.887754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056260 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.094842 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.055847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194788
|
||
|
||
Printed all double excitations greater than 0.045363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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
|
||
2 9.10859578D-01 3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 9.10859578D-01-3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.09899408
|
||
2 0.91085958
|
||
3 0.91085958
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00344310
|
||
3 -0.00344310
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0989169073 2.6916659685
|
||
2 0.7926597508 21.5693690259
|
||
3 0.9111279376 24.7930523732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.210792381283596
|
||
@@ 3 2 -198.517049537780082
|
||
@@ 3 3 -198.398581350996409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 1.5130 %
|
||
|
||
||T1||/||T2|| : 7.6170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.982202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.091967 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6420 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7992 % / 81.5587 %
|
||
|
||
||T1||/||T2|| : 0.4306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.196139 |
|
||
| 1 3 | 4 1 | 28 | | -0.102454 |
|
||
| 5 7 | 1 1 | 55 | | 0.283073 |
|
||
| 5 7 | 2 1 | 56 | | -0.120036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.866335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.079100
|
||
|
||
|
||
Printed all double excitations greater than 0.183693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2824 % / 1.3161 %
|
||
|
||
||T1||/||T2|| : 7.8460
|
||
|
||
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 | 25 | | 0.590947 |
|
||
| 5 7 | 2 1 | 56 | | 0.785973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.042063 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.032392 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025675 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.032786 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.027365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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 0.4383330515 11.9276490756
|
||
2 0.9469963547 25.7690816543
|
||
3 1.0839291514 29.4952125938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.871376237075765
|
||
@@ 4 2 -198.362712933807302
|
||
@@ 4 3 -198.225780137195699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0734 %
|
||
|
||
Double Excitation Contribution : 99.9266 %
|
||
|
||
||T1||/||T2|| : 0.0271
|
||
|
||
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 | 17 | | 0.010023 |
|
||
| 3 2 | 1 1 | 10 | | 0.010023 |
|
||
| 6 7 | 1 1 | 37 | | -0.015114 |
|
||
| 7 6 | 1 1 | 30 | | -0.015114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.845232 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.510081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.005420
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5209 %
|
||
|
||
Double Excitation Contribution : 98.4791 %
|
||
|
||
||T1||/||T2|| : 0.1243
|
||
|
||
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 | 17 | | 0.074296 |
|
||
| 3 2 | 1 1 | 10 | | 0.074296 |
|
||
| 6 7 | 1 1 | 37 | | 0.044546 |
|
||
| 7 6 | 1 1 | 30 | | 0.044546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.486298 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.823103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.024665
|
||
|
||
Printed all double excitations greater than 0.198473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3675 %
|
||
|
||
Double Excitation Contribution : 4.6325 %
|
||
|
||
||T1||/||T2|| : 4.5372
|
||
|
||
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 | 17 | | -0.615777 |
|
||
| 3 2 | 1 1 | 10 | | 0.615777 |
|
||
| 6 7 | 1 1 | 37 | | -0.310951 |
|
||
| 7 6 | 1 1 | 30 | | 0.310951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.095933 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.095933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.195313
|
||
|
||
Printed all double excitations greater than 0.043047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.4288124037 11.6685790719
|
||
2 0.8680836250 23.6217570471
|
||
3 1.0474754532 28.5032570089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.880896884819833
|
||
@@ 4 2 -198.441625663517613
|
||
@@ 4 3 -198.262233835299469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0851 % / 99.6333 %
|
||
|
||
||T1||/||T2|| : 0.0531
|
||
|
||
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 | 17 | | -0.017334 |
|
||
| 3 2 | 1 1 | 10 | | 0.017334 |
|
||
| 6 7 | 1 1 | 37 | | 0.030814 |
|
||
| 7 6 | 1 1 | 30 | | -0.030814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.867055 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.467919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.010614
|
||
|
||
|
||
Printed all double excitations greater than 0.199718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 96.9985 %
|
||
|
||
||T1||/||T2|| : 0.1729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | -0.103422 |
|
||
| 3 2 | 1 1 | 10 | | 0.103422 |
|
||
| 6 7 | 1 1 | 37 | | -0.058908 |
|
||
| 7 6 | 1 1 | 30 | | 0.058908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.441439 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.840871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.034066
|
||
|
||
|
||
Printed all double excitations greater than 0.197077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2483 % / 1.0820 %
|
||
|
||
||T1||/||T2|| : 8.6122
|
||
|
||
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 | 17 | | 0.598523 |
|
||
| 3 2 | 1 1 | 10 | | 0.598523 |
|
||
| 6 7 | 1 1 | 37 | | 0.365568 |
|
||
| 7 6 | 1 1 | 30 | | 0.365568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.024864 |
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.026331 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.024864 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.026331 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.043934 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.043934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023068
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
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 0.5334276935 14.5153059157
|
||
2 0.9151824889 24.9033823268
|
||
3 0.9368244115 25.4922889996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.776281595061533
|
||
@@ 5 2 -198.394526799680278
|
||
@@ 5 3 -198.372884877012211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7381 %
|
||
|
||
Double Excitation Contribution : 5.2619 %
|
||
|
||
||T1||/||T2|| : 4.2432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.919129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.119441 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.049683 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.074029 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.074029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
Printed all single excitations greater than 0.194667
|
||
|
||
Printed all double excitations greater than 0.045878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3639 %
|
||
|
||
Double Excitation Contribution : 96.6361 %
|
||
|
||
||T1||/||T2|| : 0.1866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.123799 |
|
||
| 3 7 | 1 1 | 90 | | -0.123799 |
|
||
| 6 2 | 1 1 | 43 | | 0.037213 |
|
||
| 7 3 | 1 1 | 50 | | -0.037213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.668231 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.668231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.036682
|
||
|
||
Printed all double excitations greater than 0.196607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3112 %
|
||
|
||
Double Excitation Contribution : 85.6888 %
|
||
|
||
||T1||/||T2|| : 0.4087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.077379 |
|
||
| 3 7 | 1 1 | 90 | | -0.077379 |
|
||
| 5 1 | 1 2 | 15 | | 0.348597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.613115 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.613115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.075660
|
||
|
||
Printed all double excitations greater than 0.185137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
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 0.2002414027 5.4488457425
|
||
2 0.4667134975 12.6999202963
|
||
3 0.4685436376 12.7497209417
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.109467885890751
|
||
@@ 5 2 -198.842995791054051
|
||
@@ 5 3 -198.841165650954963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.4135 %
|
||
|
||
||T1||/||T2|| : 13.7930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.985478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003742 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009397 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010937 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009600 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006040 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003790 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003959 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008538 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008538 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003028 |
|
||
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003060 |
|
||
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003282 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013238 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003097 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003142 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003142 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011392 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004903 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004526 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005661 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005661 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008162 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004915 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003201 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003201 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010867 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010662 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004905 |
|
||
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003041 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006121 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003993 |
|
||
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003218 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004305 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004783 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005937 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003031 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003533 |
|
||
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.002978 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004046 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007008 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004046 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007008 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004305 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003762 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004783 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005937 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003031 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003533 |
|
||
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.002978 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005437 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008496 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005701 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003952 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005221 |
|
||
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003296 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.002923 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005701 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003952 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005221 |
|
||
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003296 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.002923 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004241 |
|
||
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003041 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003615 |
|
||
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003032 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004551 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004694 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006436 |
|
||
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.002911 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004061 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005447 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003559 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004450 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004128 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.002977 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003116 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006327 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008490 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004694 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006436 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004061 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005447 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003559 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004450 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004128 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.002977 |
|
||
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.002911 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003116 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006327 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008490 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003258 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003258 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007566 |
|
||
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.002963 |
|
||
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003141 |
|
||
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003141 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004529 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004132 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008836 |
|
||
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003207 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004421 |
|
||
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003137 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003622 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005282 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003101 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004395 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004739 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003708 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003258 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003258 |
|
||
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003141 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007566 |
|
||
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.002963 |
|
||
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003141 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004529 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004132 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008836 |
|
||
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003207 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004421 |
|
||
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003137 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003622 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005282 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003101 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004395 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004739 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.002892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0810 % / 99.5487 %
|
||
|
||
||T1||/||T2|| : 0.0610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.035515 |
|
||
| 3 7 | 1 1 | 90 | | 0.035515 |
|
||
| 6 2 | 1 1 | 43 | | 0.020656 |
|
||
| 7 3 | 1 1 | 50 | | -0.020656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697751 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.012171
|
||
|
||
|
||
Printed all double excitations greater than 0.199629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0793 % / 99.3872 %
|
||
|
||
||T1||/||T2|| : 0.0732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.036472 |
|
||
| 3 7 | 1 1 | 90 | | -0.036472 |
|
||
| 5 1 | 1 2 | 15 | | -0.021326 |
|
||
| 5 1 | 1 3 | 29 | | -0.032332 |
|
||
| 6 2 | 1 1 | 43 | | 0.020200 |
|
||
| 7 3 | 1 1 | 50 | | 0.020200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697101 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.697101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.014608
|
||
|
||
|
||
Printed all double excitations greater than 0.199466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.2337482371 6.3606130875
|
||
2 0.7612372524 20.7143193504
|
||
3 0.8764848239 23.8503652971
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.075961051473541
|
||
@@ 6 2 -198.548472036132750
|
||
@@ 6 3 -198.433224464658139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5694 %
|
||
|
||
Double Excitation Contribution : 13.4306 %
|
||
|
||
||T1||/||T2|| : 2.5388
|
||
|
||
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 | 22 | | 0.924008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.325299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.186085
|
||
|
||
Printed all double excitations greater than 0.073296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6420 %
|
||
|
||
Double Excitation Contribution : 87.3580 %
|
||
|
||
||T1||/||T2|| : 0.3804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | -0.112895 |
|
||
| 5 2 | 1 1 | 22 | | 0.323087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.894452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.071111
|
||
|
||
Printed all double excitations greater than 0.186931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4217 %
|
||
|
||
Double Excitation Contribution : 5.5783 %
|
||
|
||
||T1||/||T2|| : 4.1142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.959821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.131885 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.052490 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052754 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.049653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.194342
|
||
|
||
Printed all double excitations greater than 0.047237
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.2108378839 5.7371906654
|
||
2 0.6864265486 18.6786165469
|
||
3 0.8513806641 23.1672463599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.098871404629222
|
||
@@ 6 2 -198.623282739909371
|
||
@@ 6 3 -198.458328624442714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 2.4135 %
|
||
|
||
||T1||/||T2|| : 6.1651
|
||
|
||
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 | 22 | | 0.978368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.131550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.197420
|
||
|
||
|
||
Printed all double excitations greater than 0.032022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.4801 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9804 % / 72.5395 %
|
||
|
||
||T1||/||T2|| : 0.5847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | -0.205290 |
|
||
| 1 6 | 4 1 | 56 | | -0.107453 |
|
||
| 5 2 | 1 1 | 22 | | 0.431882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.816194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.100956
|
||
|
||
|
||
Printed all double excitations greater than 0.172650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.3148 %
|
||
|
||
||T1||/||T2|| : 7.4765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.965521 |
|
||
| 5 2 | 2 1 | 23 | | 0.199083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.064135 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198235
|
||
|
||
|
||
Printed all double excitations greater than 0.026514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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 0.2337482371 6.3606130875
|
||
2 0.7612372524 20.7143193504
|
||
3 0.8764848239 23.8503652971
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.075961051473541
|
||
@@ 7 2 -198.548472036132722
|
||
@@ 7 3 -198.433224464658139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5694 %
|
||
|
||
Double Excitation Contribution : 13.4306 %
|
||
|
||
||T1||/||T2|| : 2.5388
|
||
|
||
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 | 25 | | 0.924008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.325299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.186085
|
||
|
||
Printed all double excitations greater than 0.073296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6420 %
|
||
|
||
Double Excitation Contribution : 87.3580 %
|
||
|
||
||T1||/||T2|| : 0.3804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | -0.112895 |
|
||
| 5 3 | 1 1 | 25 | | 0.323087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.894452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.071111
|
||
|
||
Printed all double excitations greater than 0.186931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4217 %
|
||
|
||
Double Excitation Contribution : 5.5783 %
|
||
|
||
||T1||/||T2|| : 4.1142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.959821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.131885 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.052490 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052754 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.049653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.194342
|
||
|
||
Printed all double excitations greater than 0.047237
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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 0.2108378839 5.7371906654
|
||
2 0.6864265486 18.6786165469
|
||
3 0.8513806641 23.1672463599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.098871404629222
|
||
@@ 7 2 -198.623282739909371
|
||
@@ 7 3 -198.458328624442714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 2.4135 %
|
||
|
||
||T1||/||T2|| : 6.1651
|
||
|
||
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 | 25 | | 0.978368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.131550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.197420
|
||
|
||
|
||
Printed all double excitations greater than 0.032022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.4801 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9804 % / 72.5395 %
|
||
|
||
||T1||/||T2|| : 0.5847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | -0.205290 |
|
||
| 1 7 | 4 1 | 59 | | -0.107453 |
|
||
| 5 3 | 1 1 | 25 | | 0.431882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.816194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.100956
|
||
|
||
|
||
Printed all double excitations greater than 0.172650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.3148 %
|
||
|
||
||T1||/||T2|| : 7.4765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.965521 |
|
||
| 5 3 | 2 1 | 26 | | 0.199083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.064135 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198235
|
||
|
||
|
||
Printed all double excitations greater than 0.026514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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 0.4642736860 12.6335296487
|
||
2 0.9151823669 24.9033790066
|
||
3 0.9915602326 26.9817264577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.845435602535900
|
||
@@ 8 2 -198.394526921697519
|
||
@@ 8 3 -198.318149055908577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0918 %
|
||
|
||
Double Excitation Contribution : 99.9082 %
|
||
|
||
||T1||/||T2|| : 0.0303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.017606 |
|
||
| 3 6 | 1 1 | 30 | | -0.017606 |
|
||
| 6 3 | 1 1 | 17 | | -0.010498 |
|
||
| 7 2 | 1 1 | 10 | | 0.010498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698983 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.006060
|
||
|
||
Printed all double excitations greater than 0.199908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3641 %
|
||
|
||
Double Excitation Contribution : 96.6359 %
|
||
|
||
||T1||/||T2|| : 0.1866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.123805 |
|
||
| 3 6 | 1 1 | 30 | | 0.123805 |
|
||
| 6 3 | 1 1 | 17 | | 0.037211 |
|
||
| 7 2 | 1 1 | 10 | | 0.037211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.668231 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.668231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.036683
|
||
|
||
Printed all double excitations greater than 0.196607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3461 %
|
||
|
||
Double Excitation Contribution : 4.6539 %
|
||
|
||
||T1||/||T2|| : 4.5263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.683290 |
|
||
| 3 6 | 1 1 | 30 | | 0.683294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.096079 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.096078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195291
|
||
|
||
Printed all double excitations greater than 0.043146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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 0.4667132331 12.6999131008
|
||
2 0.8300087870 22.5856880007
|
||
3 0.9655663912 26.2743980504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.842996055484633
|
||
@@ 8 2 -198.479700501550610
|
||
@@ 8 3 -198.344142897376884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0810 % / 99.5487 %
|
||
|
||
||T1||/||T2|| : 0.0610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.035515 |
|
||
| 3 6 | 1 1 | 30 | | -0.035515 |
|
||
| 6 3 | 1 1 | 17 | | 0.020654 |
|
||
| 7 2 | 1 1 | 10 | | 0.020654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697751 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.012170
|
||
|
||
|
||
Printed all double excitations greater than 0.199629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 96.2138 %
|
||
|
||
||T1||/||T2|| : 0.1954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.123798 |
|
||
| 3 6 | 1 1 | 30 | | 0.123798 |
|
||
| 6 3 | 1 1 | 17 | | -0.052206 |
|
||
| 7 2 | 1 1 | 10 | | 0.052206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.667448 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.667448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.038354
|
||
|
||
|
||
Printed all double excitations greater than 0.196288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3809 % / 1.0939 %
|
||
|
||
||T1||/||T2|| : 8.1734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.687608 |
|
||
| 3 6 | 1 1 | 30 | | 0.687608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.047410 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.047410 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033298 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.033298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198520
|
||
|
||
|
||
Printed all double excitations greater than 0.024288
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3097092885489019
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3304923413359120
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3288761257213935
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3304984484802844
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3306618795259055
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3306206894560546
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3306322171411580
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3306297325694345
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3306283381968456
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3306288060804263
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3306284344028541
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3306285964526694
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3306286086923649
|
||
Iter. 13: Coupled cluster CC3 energy : -199.3306286178050186
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.330628617805
|
||
Final 2-norm of the CC vector function: 4.00617489D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
|
||
Total RSTAR energy: -199.3097092885
|
||
|
||
Total CC3 energy: -199.3306286178
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 20587
|
||
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= 0.993414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2885505958 7.8518611261
|
||
2 0.6896497090 18.7663232012
|
||
3 0.8083772635 21.9970643050
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.042078022012021
|
||
@@ 1 2 -198.640978908831471
|
||
@@ 1 3 -198.522251354255843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1960 %
|
||
|
||
Double Excitation Contribution : 99.8040 %
|
||
|
||
||T1||/||T2|| : 0.0443
|
||
|
||
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 | 40 | | -0.010582 |
|
||
| 3 3 | 1 1 | 47 | | -0.010582 |
|
||
| 5 5 | 1 2 | 68 | | -0.032472 |
|
||
| 6 6 | 1 1 | 82 | | 0.016061 |
|
||
| 7 7 | 1 1 | 89 | | 0.016061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.596940 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.596940 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.343288 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.343288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.008854
|
||
|
||
Printed all double excitations greater than 0.199804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.6612 %
|
||
|
||
Double Excitation Contribution : 82.3388 %
|
||
|
||
||T1||/||T2|| : 0.4631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.401372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.193450 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.193450 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.615410 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.384549 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.384549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.084051
|
||
|
||
Printed all double excitations greater than 0.181481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5522 %
|
||
|
||
Double Excitation Contribution : 93.4478 %
|
||
|
||
||T1||/||T2|| : 0.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.080660 |
|
||
| 1 1 | 4 3 | 30 | | 0.068953 |
|
||
| 5 5 | 1 2 | 68 | | 0.220218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.249718 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.249718 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.627613 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.396395 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.396395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.051194
|
||
|
||
Printed all double excitations greater than 0.193337
|
||
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= 0.808377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293997 8.000059
|
||
2 0.697676 18.984730
|
||
3 0.816411 22.215667
|
||
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= 0.816411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283444 7.712908
|
||
2 0.293771 7.993909
|
||
3 0.697354 18.975957
|
||
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= 0.697354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286959 7.808549
|
||
2 0.297046 8.083039
|
||
3 0.701938 19.100693
|
||
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= 0.701938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286826 7.804942
|
||
2 0.296925 8.079736
|
||
3 0.701767 19.096042
|
||
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= 0.701767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286831 7.805072
|
||
2 0.296929 8.079858
|
||
3 0.701772 19.096181
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.628856869691703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0850 %
|
||
|
||
Double Excitation Contribution : 99.9150 %
|
||
|
||
||T1||/||T2|| : 0.0292
|
||
|
||
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 | 40 | | 0.009734 |
|
||
| 3 3 | 1 1 | 47 | | -0.009734 |
|
||
| 6 6 | 1 1 | 82 | | -0.016195 |
|
||
| 7 7 | 1 1 | 89 | | 0.016195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611148 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611148 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.319427 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.319427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.005831
|
||
|
||
Printed all double excitations greater than 0.199915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1989 %
|
||
|
||
Double Excitation Contribution : 99.8011 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | 40 | | -0.010867 |
|
||
| 3 3 | 1 1 | 47 | | -0.010867 |
|
||
| 5 5 | 1 2 | 68 | | -0.032413 |
|
||
| 6 6 | 1 1 | 82 | | 0.016390 |
|
||
| 7 7 | 1 1 | 89 | | 0.016390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.594661 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.594662 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.346912 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.346913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.008920
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4106 %
|
||
|
||
Double Excitation Contribution : 80.5894 %
|
||
|
||
||T1||/||T2|| : 0.4908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.420891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.181092 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.181088 |
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.638175 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.358951 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.358943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.088115
|
||
|
||
Printed all double excitations greater than 0.179543
|
||
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= 0.296929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297469 8.094534
|
||
2 0.306920 8.351705
|
||
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= 0.306920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297225 8.087914
|
||
2 0.306692 8.345515
|
||
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= 0.306692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297231 8.088061
|
||
2 0.306697 8.345654
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -199.023931479082819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0890 %
|
||
|
||
Double Excitation Contribution : 99.9110 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.010085 |
|
||
| 3 3 | 1 1 | 47 | | -0.010085 |
|
||
| 6 6 | 1 1 | 82 | | -0.016589 |
|
||
| 7 7 | 1 1 | 89 | | 0.016589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.607816 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.607816 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.325229 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.325229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.005967
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2031 %
|
||
|
||
Double Excitation Contribution : 99.7969 %
|
||
|
||
||T1||/||T2|| : 0.0451
|
||
|
||
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 | 40 | | -0.011181 |
|
||
| 3 3 | 1 1 | 47 | | -0.011181 |
|
||
| 5 5 | 1 2 | 68 | | -0.032480 |
|
||
| 6 6 | 1 1 | 82 | | 0.016747 |
|
||
| 7 7 | 1 1 | 89 | | 0.016747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.592392 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.592392 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.350468 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.350468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.009013
|
||
|
||
Printed all double excitations greater than 0.199797
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297460 8.094298
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297455 8.094151
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.033174029217662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0891 %
|
||
|
||
Double Excitation Contribution : 99.9109 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.010085 |
|
||
| 3 3 | 1 1 | 47 | | -0.010085 |
|
||
| 6 6 | 1 1 | 82 | | -0.016595 |
|
||
| 7 7 | 1 1 | 89 | | 0.016595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.607781 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.607781 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.325282 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.325282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.005969
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
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= 1.047479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8561652187 23.2974407123
|
||
2 0.9902920155 26.9472165131
|
||
3 1.0437239282 28.4011728194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.474463399138727
|
||
@@ 1 2 -198.340336602331121
|
||
@@ 1 3 -198.286904689605791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2598 % / 2.4650 %
|
||
|
||
||T1||/||T2|| : 5.9749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.961140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.092157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.197256
|
||
|
||
|
||
Printed all double excitations greater than 0.033014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4303 % / 1.3545 %
|
||
|
||
||T1||/||T2|| : 7.4180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.368722 |
|
||
| 2 2 | 1 1 | 40 | | 0.523709 |
|
||
| 3 3 | 1 1 | 47 | | 0.523708 |
|
||
| 6 6 | 1 1 | 82 | | 0.365673 |
|
||
| 7 7 | 1 1 | 89 | | 0.365673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027414 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039448 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027415 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039448 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044246 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5342 % / 1.9889 %
|
||
|
||
||T1||/||T2|| : 6.2156
|
||
|
||
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 | 40 | | -0.605416 |
|
||
| 3 3 | 1 1 | 47 | | 0.604862 |
|
||
| 6 6 | 1 1 | 82 | | -0.346100 |
|
||
| 7 7 | 1 1 | 89 | | 0.345964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.044830 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.044837 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.062152 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.062106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197461
|
||
|
||
|
||
Printed all double excitations greater than 0.031769
|
||
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= 1.043724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856167 23.297498
|
||
2 0.990289 26.947130
|
||
3 1.043717 28.400991
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.286911380082245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2598 % / 2.4650 %
|
||
|
||
||T1||/||T2|| : 5.9749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.961139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.092157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.197256
|
||
|
||
|
||
Printed all double excitations greater than 0.033014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4303 % / 1.3545 %
|
||
|
||
||T1||/||T2|| : 7.4180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.368722 |
|
||
| 2 2 | 1 1 | 40 | | 0.523708 |
|
||
| 3 3 | 1 1 | 47 | | 0.523707 |
|
||
| 6 6 | 1 1 | 82 | | 0.365672 |
|
||
| 7 7 | 1 1 | 89 | | 0.365673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027414 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039448 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027415 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039448 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044246 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5342 % / 1.9889 %
|
||
|
||
||T1||/||T2|| : 6.2156
|
||
|
||
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 | 40 | | -0.605416 |
|
||
| 3 3 | 1 1 | 47 | | 0.604863 |
|
||
| 6 6 | 1 1 | 82 | | -0.346100 |
|
||
| 7 7 | 1 1 | 89 | | 0.345964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.044830 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.044837 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.062152 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.062106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197461
|
||
|
||
|
||
Printed all double excitations greater than 0.031769
|
||
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= 0.990289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856348 23.302410
|
||
2 0.990336 26.948408
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.340292828762301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2590 % / 2.4545 %
|
||
|
||
||T1||/||T2|| : 5.9878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.961145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.091944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.197268
|
||
|
||
|
||
Printed all double excitations greater than 0.032945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4281 % / 1.3429 %
|
||
|
||
||T1||/||T2|| : 7.4476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.368063 |
|
||
| 2 2 | 1 1 | 40 | | 0.523869 |
|
||
| 3 3 | 1 1 | 47 | | 0.523869 |
|
||
| 6 6 | 1 1 | 82 | | 0.365839 |
|
||
| 7 7 | 1 1 | 89 | | 0.365839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027299 |
|
||
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039152 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027298 |
|
||
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039152 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044091 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198221
|
||
|
||
|
||
Printed all double excitations greater than 0.026615
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.856348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856754 23.313457
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.856754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856754 23.313451
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.473875022126521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 2.4318 %
|
||
|
||
||T1||/||T2|| : 6.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | 0.961154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.091525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.197294
|
||
|
||
|
||
Printed all double excitations greater than 0.032791
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 0.950484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1351738625 3.6782679069
|
||
2 0.7010327073 19.0760703419
|
||
3 0.9458342887 25.7374602299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.195454755331383
|
||
@@ 2 2 -198.629595910513643
|
||
@@ 2 3 -198.384794329063965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6419 %
|
||
|
||
Double Excitation Contribution : 11.3581 %
|
||
|
||
||T1||/||T2|| : 2.7936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.934555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.292920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.188300
|
||
|
||
Printed all double excitations greater than 0.067404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7414 %
|
||
|
||
Double Excitation Contribution : 92.2586 %
|
||
|
||
||T1||/||T2|| : 0.2897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.075775 |
|
||
| 5 6 | 1 1 | 52 | | 0.257489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.055647
|
||
|
||
Printed all double excitations greater than 0.192103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2509 %
|
||
|
||
Double Excitation Contribution : 7.7491 %
|
||
|
||
||T1||/||T2|| : 3.4503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.331840 |
|
||
| 5 6 | 2 1 | 53 | | 0.893297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081732 |
|
||
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.060509 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.121800 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.070280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192095
|
||
|
||
Printed all double excitations greater than 0.055674
|
||
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= 0.945834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135188 3.678649
|
||
2 0.701189 19.080335
|
||
3 0.945841 25.737635
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.384787910135600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6461 %
|
||
|
||
Double Excitation Contribution : 11.3539 %
|
||
|
||
||T1||/||T2|| : 2.7942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.934578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.292850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.188304
|
||
|
||
Printed all double excitations greater than 0.067391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7408 %
|
||
|
||
Double Excitation Contribution : 92.2592 %
|
||
|
||
||T1||/||T2|| : 0.2897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.075798 |
|
||
| 5 6 | 1 1 | 52 | | 0.257461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.055645
|
||
|
||
Printed all double excitations greater than 0.192103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2537 %
|
||
|
||
Double Excitation Contribution : 7.7463 %
|
||
|
||
||T1||/||T2|| : 3.4510
|
||
|
||
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 | 22 | | 0.331818 |
|
||
| 5 6 | 2 1 | 53 | | 0.893324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081716 |
|
||
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.060493 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.121770 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.070264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192098
|
||
|
||
Printed all double excitations greater than 0.055664
|
||
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= 0.701189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135934 3.698953
|
||
2 0.708910 19.290423
|
||
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= 0.708910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135910 3.698309
|
||
2 0.708681 19.284199
|
||
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= 0.708681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135911 3.698326
|
||
2 0.708688 19.284387
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.621940398603414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8548 %
|
||
|
||
Double Excitation Contribution : 11.1452 %
|
||
|
||
||T1||/||T2|| : 2.8236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.935703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.289581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.188526
|
||
|
||
Printed all double excitations greater than 0.066769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7170 %
|
||
|
||
Double Excitation Contribution : 92.2830 %
|
||
|
||
||T1||/||T2|| : 0.2892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.077005 |
|
||
| 5 6 | 1 1 | 52 | | 0.256138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.055559
|
||
|
||
Printed all double excitations greater than 0.192128
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137458 3.740416
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137454 3.740321
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.193174342297823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2533 %
|
||
|
||
Double Excitation Contribution : 10.7467 %
|
||
|
||
||T1||/||T2|| : 2.8819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.937843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.283241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.188948
|
||
|
||
Printed all double excitations greater than 0.065564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 0.911128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0969583111 2.6383698568
|
||
2 0.6395203400 17.4022336805
|
||
3 0.9064477429 24.6656977971
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.233670306663896
|
||
@@ 2 2 -198.691108277853090
|
||
@@ 2 3 -198.424180874949968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 2.1698 %
|
||
|
||
||T1||/||T2|| : 6.4261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.978746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.117897 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197621
|
||
|
||
|
||
Printed all double excitations greater than 0.030753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6350 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7337 % / 81.6313 %
|
||
|
||
||T1||/||T2|| : 0.4305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.139974 |
|
||
| 1 2 | 4 1 | 25 | | -0.092548 |
|
||
| 5 6 | 1 1 | 52 | | 0.346803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.873724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.079082
|
||
|
||
|
||
Printed all double excitations greater than 0.183701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3698 % / 2.1347 %
|
||
|
||
||T1||/||T2|| : 6.2393
|
||
|
||
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 | 22 | | 0.589150 |
|
||
| 5 6 | 2 1 | 53 | | 0.780812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.070907 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.046128 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040589 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.032731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197480
|
||
|
||
|
||
Printed all double excitations greater than 0.031651
|
||
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= 0.906448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096966 2.638580
|
||
2 0.639683 17.406672
|
||
3 0.906441 24.665520
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.424187420159512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 2.1690 %
|
||
|
||
||T1||/||T2|| : 6.4271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.978751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.117867 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197622
|
||
|
||
|
||
Printed all double excitations greater than 0.030748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6356 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7342 % / 81.6303 %
|
||
|
||
||T1||/||T2|| : 0.4305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.140018 |
|
||
| 1 2 | 4 1 | 25 | | -0.092567 |
|
||
| 5 6 | 1 1 | 52 | | 0.346783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.873708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.079084
|
||
|
||
|
||
Printed all double excitations greater than 0.183700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3698 % / 2.1347 %
|
||
|
||
||T1||/||T2|| : 6.2392
|
||
|
||
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 | 22 | | 0.589151 |
|
||
| 5 6 | 2 1 | 53 | | 0.780813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.070907 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.046128 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040588 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.032731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197480
|
||
|
||
|
||
Printed all double excitations greater than 0.031651
|
||
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= 0.639683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097573 2.655100
|
||
2 0.648273 17.640395
|
||
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= 0.648273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097562 2.654785
|
||
2 0.648014 17.633365
|
||
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= 0.648014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097562 2.654790
|
||
2 0.648022 17.633569
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.682606876209945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 2.1251 %
|
||
|
||
||T1||/||T2|| : 6.4904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.979006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.116327 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.197668
|
||
|
||
|
||
Printed all double excitations greater than 0.030455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6932 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7465 % / 81.5604 %
|
||
|
||
||T1||/||T2|| : 0.4314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 23 | | -0.142968 |
|
||
| 1 2 | 4 1 | 25 | | -0.093062 |
|
||
| 5 6 | 1 1 | 52 | | 0.345510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.872462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.079229
|
||
|
||
|
||
Printed all double excitations greater than 0.183638
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.097562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098678 2.685167
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098678 2.685162
|
||
|
||
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 -199.231950713545615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 2.0526 %
|
||
|
||
||T1||/||T2|| : 6.5990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.979429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.113728 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197742
|
||
|
||
|
||
Printed all double excitations greater than 0.029966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 0.950484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1351738625 3.6782679069
|
||
2 0.7010327073 19.0760703419
|
||
3 0.9458342887 25.7374602299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.195454755331383
|
||
@@ 3 2 -198.629595910513643
|
||
@@ 3 3 -198.384794329063965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6419 %
|
||
|
||
Double Excitation Contribution : 11.3581 %
|
||
|
||
||T1||/||T2|| : 2.7936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.934555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.292920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.188300
|
||
|
||
Printed all double excitations greater than 0.067404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7414 %
|
||
|
||
Double Excitation Contribution : 92.2586 %
|
||
|
||
||T1||/||T2|| : 0.2897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.075775 |
|
||
| 5 7 | 1 1 | 55 | | 0.257489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.055647
|
||
|
||
Printed all double excitations greater than 0.192103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2509 %
|
||
|
||
Double Excitation Contribution : 7.7491 %
|
||
|
||
||T1||/||T2|| : 3.4503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.331840 |
|
||
| 5 7 | 2 1 | 56 | | 0.893297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.060509 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081732 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.121800 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.070280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192095
|
||
|
||
Printed all double excitations greater than 0.055674
|
||
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= 0.945834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135188 3.678649
|
||
2 0.701189 19.080335
|
||
3 0.945841 25.737635
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.384787910135572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6461 %
|
||
|
||
Double Excitation Contribution : 11.3539 %
|
||
|
||
||T1||/||T2|| : 2.7942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.934578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.292850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.188304
|
||
|
||
Printed all double excitations greater than 0.067391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7408 %
|
||
|
||
Double Excitation Contribution : 92.2592 %
|
||
|
||
||T1||/||T2|| : 0.2897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.075798 |
|
||
| 5 7 | 1 1 | 55 | | 0.257461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.055645
|
||
|
||
Printed all double excitations greater than 0.192103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2537 %
|
||
|
||
Double Excitation Contribution : 7.7463 %
|
||
|
||
||T1||/||T2|| : 3.4510
|
||
|
||
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 | 25 | | 0.331818 |
|
||
| 5 7 | 2 1 | 56 | | 0.893324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.060493 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081716 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.121770 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.070264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192098
|
||
|
||
Printed all double excitations greater than 0.055664
|
||
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= 0.701189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135934 3.698953
|
||
2 0.708910 19.290423
|
||
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= 0.708910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135910 3.698309
|
||
2 0.708681 19.284199
|
||
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= 0.708681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135911 3.698326
|
||
2 0.708688 19.284387
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.621940398603414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8548 %
|
||
|
||
Double Excitation Contribution : 11.1452 %
|
||
|
||
||T1||/||T2|| : 2.8236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.935703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.289581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.188526
|
||
|
||
Printed all double excitations greater than 0.066769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7170 %
|
||
|
||
Double Excitation Contribution : 92.2830 %
|
||
|
||
||T1||/||T2|| : 0.2892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.077005 |
|
||
| 5 7 | 1 1 | 55 | | 0.256138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.055559
|
||
|
||
Printed all double excitations greater than 0.192128
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137458 3.740416
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137454 3.740321
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.193174342297823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2533 %
|
||
|
||
Double Excitation Contribution : 10.7467 %
|
||
|
||
||T1||/||T2|| : 2.8819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.937843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.283241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.188948
|
||
|
||
Printed all double excitations greater than 0.065564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 0.911128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0969583111 2.6383698568
|
||
2 0.6395203400 17.4022336805
|
||
3 0.9064477429 24.6656977971
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.233670306663896
|
||
@@ 3 2 -198.691108277853118
|
||
@@ 3 3 -198.424180874949968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 2.1698 %
|
||
|
||
||T1||/||T2|| : 6.4261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.978746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.117897 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197621
|
||
|
||
|
||
Printed all double excitations greater than 0.030753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6350 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7337 % / 81.6313 %
|
||
|
||
||T1||/||T2|| : 0.4305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.139974 |
|
||
| 1 3 | 4 1 | 28 | | -0.092548 |
|
||
| 5 7 | 1 1 | 55 | | 0.346803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.873724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.079082
|
||
|
||
|
||
Printed all double excitations greater than 0.183701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3698 % / 2.1347 %
|
||
|
||
||T1||/||T2|| : 6.2393
|
||
|
||
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 | 25 | | 0.589150 |
|
||
| 5 7 | 2 1 | 56 | | 0.780812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.070907 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.046128 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040589 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.032731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197480
|
||
|
||
|
||
Printed all double excitations greater than 0.031651
|
||
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= 0.906448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096966 2.638580
|
||
2 0.639683 17.406672
|
||
3 0.906441 24.665520
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.424187420159512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 2.1690 %
|
||
|
||
||T1||/||T2|| : 6.4271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.978751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.117867 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197622
|
||
|
||
|
||
Printed all double excitations greater than 0.030748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6356 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7342 % / 81.6303 %
|
||
|
||
||T1||/||T2|| : 0.4305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.140018 |
|
||
| 1 3 | 4 1 | 28 | | -0.092567 |
|
||
| 5 7 | 1 1 | 55 | | 0.346783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.873708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.079084
|
||
|
||
|
||
Printed all double excitations greater than 0.183700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3698 % / 2.1347 %
|
||
|
||
||T1||/||T2|| : 6.2392
|
||
|
||
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 | 25 | | 0.589151 |
|
||
| 5 7 | 2 1 | 56 | | 0.780813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.070907 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.046128 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040588 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.032731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.197480
|
||
|
||
|
||
Printed all double excitations greater than 0.031651
|
||
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= 0.639683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097573 2.655100
|
||
2 0.648273 17.640395
|
||
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= 0.648273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097562 2.654785
|
||
2 0.648014 17.633365
|
||
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= 0.648014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097562 2.654790
|
||
2 0.648022 17.633569
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.682606876209945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 2.1251 %
|
||
|
||
||T1||/||T2|| : 6.4904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.979006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.116327 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.197668
|
||
|
||
|
||
Printed all double excitations greater than 0.030455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6932 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7465 % / 81.5604 %
|
||
|
||
||T1||/||T2|| : 0.4314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 26 | | -0.142968 |
|
||
| 1 3 | 4 1 | 28 | | -0.093062 |
|
||
| 5 7 | 1 1 | 55 | | 0.345510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.872462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.079229
|
||
|
||
|
||
Printed all double excitations greater than 0.183638
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.097562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098678 2.685167
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098678 2.685162
|
||
|
||
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 -199.231950713545586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 2.0526 %
|
||
|
||
||T1||/||T2|| : 6.5990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.979429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.113728 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197742
|
||
|
||
|
||
Printed all double excitations greater than 0.029966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
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= 1.083929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2747107745 7.4752604316
|
||
2 0.6828129614 18.5802858363
|
||
3 1.0596178198 28.8336676094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.055917843301046
|
||
@@ 4 2 -198.647815656400553
|
||
@@ 4 3 -198.271010798039327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0411 %
|
||
|
||
Double Excitation Contribution : 99.9589 %
|
||
|
||
||T1||/||T2|| : 0.0203
|
||
|
||
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 | 17 | | 0.006659 |
|
||
| 3 2 | 1 1 | 10 | | 0.006659 |
|
||
| 6 7 | 1 1 | 37 | | -0.011243 |
|
||
| 7 6 | 1 1 | 30 | | -0.011243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.881195 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.445188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.004054
|
||
|
||
Printed all double excitations greater than 0.199959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1289 %
|
||
|
||
Double Excitation Contribution : 99.8711 %
|
||
|
||
||T1||/||T2|| : 0.0359
|
||
|
||
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 | 17 | | 0.021947 |
|
||
| 3 2 | 1 1 | 10 | | 0.021947 |
|
||
| 6 7 | 1 1 | 37 | | 0.010319 |
|
||
| 7 6 | 1 1 | 30 | | 0.010319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.440478 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.876115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.007181
|
||
|
||
Printed all double excitations greater than 0.199871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2163 %
|
||
|
||
Double Excitation Contribution : 98.7837 %
|
||
|
||
||T1||/||T2|| : 0.1110
|
||
|
||
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 | 17 | | 0.069406 |
|
||
| 3 2 | 1 1 | 10 | | -0.069406 |
|
||
| 6 7 | 1 1 | 37 | | 0.035170 |
|
||
| 7 6 | 1 1 | 30 | | -0.035170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.466356 |
|
||
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.466356 |
|
||
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.497367 |
|
||
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.497367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.022057
|
||
|
||
Printed all double excitations greater than 0.198780
|
||
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= 1.059618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275558 7.498325
|
||
2 0.684772 18.633593
|
||
3 1.060329 28.853025
|
||
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= 1.060329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275534 7.497655
|
||
2 0.684715 18.632046
|
||
3 1.060309 28.852468
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.270319900208449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0413 %
|
||
|
||
Double Excitation Contribution : 99.9587 %
|
||
|
||
||T1||/||T2|| : 0.0203
|
||
|
||
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 | 17 | | 0.006675 |
|
||
| 3 2 | 1 1 | 10 | | 0.006675 |
|
||
| 6 7 | 1 1 | 37 | | -0.011270 |
|
||
| 7 6 | 1 1 | 30 | | -0.011270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.880722 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.446086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.004063
|
||
|
||
Printed all double excitations greater than 0.199959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1309 %
|
||
|
||
Double Excitation Contribution : 99.8691 %
|
||
|
||
||T1||/||T2|| : 0.0362
|
||
|
||
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 | 17 | | 0.022110 |
|
||
| 3 2 | 1 1 | 10 | | 0.022110 |
|
||
| 6 7 | 1 1 | 37 | | 0.010438 |
|
||
| 7 6 | 1 1 | 30 | | 0.010438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.441245 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.875551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.007235
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3065 %
|
||
|
||
Double Excitation Contribution : 98.6935 %
|
||
|
||
||T1||/||T2|| : 0.1151
|
||
|
||
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 | 17 | | 0.071933 |
|
||
| 3 2 | 1 1 | 10 | | -0.071933 |
|
||
| 6 7 | 1 1 | 37 | | 0.036473 |
|
||
| 7 6 | 1 1 | 30 | | -0.036473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.466324 |
|
||
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.466324 |
|
||
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.496948 |
|
||
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.496948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.022861
|
||
|
||
Printed all double excitations greater than 0.198689
|
||
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= 0.684715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287320 7.818368
|
||
2 0.710988 19.346961
|
||
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= 0.710988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286566 7.797860
|
||
2 0.709361 19.302706
|
||
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= 0.709361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286613 7.799138
|
||
2 0.709463 19.305466
|
||
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= 0.709463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286610 7.799058
|
||
2 0.709456 19.305293
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.621172129147141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0435 %
|
||
|
||
Double Excitation Contribution : 99.9565 %
|
||
|
||
||T1||/||T2|| : 0.0209
|
||
|
||
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 | 17 | | 0.006964 |
|
||
| 3 2 | 1 1 | 10 | | 0.006964 |
|
||
| 6 7 | 1 1 | 37 | | -0.011584 |
|
||
| 7 6 | 1 1 | 30 | | -0.011584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.874888 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.456957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.004171
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1609 %
|
||
|
||
Double Excitation Contribution : 99.8391 %
|
||
|
||
||T1||/||T2|| : 0.0401
|
||
|
||
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 | 17 | | 0.024468 |
|
||
| 3 2 | 1 1 | 10 | | 0.024468 |
|
||
| 6 7 | 1 1 | 37 | | 0.012129 |
|
||
| 7 6 | 1 1 | 30 | | 0.012129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.450368 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.868545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.008023
|
||
|
||
Printed all double excitations greater than 0.199839
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297715 8.101239
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297448 8.093981
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297455 8.094156
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.033173848827516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0457 %
|
||
|
||
Double Excitation Contribution : 99.9543 %
|
||
|
||
||T1||/||T2|| : 0.0214
|
||
|
||
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 | 17 | | 0.007224 |
|
||
| 3 2 | 1 1 | 10 | | 0.007224 |
|
||
| 6 7 | 1 1 | 37 | | -0.011880 |
|
||
| 7 6 | 1 1 | 30 | | -0.011880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.870042 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.465748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.004273
|
||
|
||
Printed all double excitations greater than 0.199954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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= 1.047475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2591811941 7.0526790539
|
||
2 0.6071110755 16.5203327331
|
||
3 1.0437239468 28.4011733242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.071447423657617
|
||
@@ 4 2 -198.723517542320565
|
||
@@ 4 3 -198.286904671054145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0837 % / 99.7615 %
|
||
|
||
||T1||/||T2|| : 0.0394
|
||
|
||
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 | 17 | | -0.011122 |
|
||
| 3 2 | 1 1 | 10 | | 0.011122 |
|
||
| 6 7 | 1 1 | 37 | | 0.022557 |
|
||
| 7 6 | 1 1 | 30 | | -0.022557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.915222 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.366888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.007869
|
||
|
||
|
||
Printed all double excitations greater than 0.199845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0921 % / 99.5223 %
|
||
|
||
||T1||/||T2|| : 0.0622
|
||
|
||
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 | 17 | | -0.038987 |
|
||
| 3 2 | 1 1 | 10 | | 0.038987 |
|
||
| 6 7 | 1 1 | 37 | | -0.014273 |
|
||
| 7 6 | 1 1 | 30 | | 0.014273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.361899 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.910405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.012420
|
||
|
||
|
||
Printed all double excitations greater than 0.199614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5340 % / 1.9890 %
|
||
|
||
||T1||/||T2|| : 6.2158
|
||
|
||
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 | 17 | | 0.605140 |
|
||
| 3 2 | 1 1 | 10 | | 0.605140 |
|
||
| 6 7 | 1 1 | 37 | | 0.346032 |
|
||
| 7 6 | 1 1 | 30 | | 0.346032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.044833 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.044833 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.062131 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.062131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197461
|
||
|
||
|
||
Printed all double excitations greater than 0.031768
|
||
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= 1.043724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259329 7.056696
|
||
2 0.607405 16.528340
|
||
3 1.043717 28.400991
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.286911356133885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0837 % / 99.7613 %
|
||
|
||
||T1||/||T2|| : 0.0394
|
||
|
||
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 | 17 | | -0.011131 |
|
||
| 3 2 | 1 1 | 10 | | 0.011131 |
|
||
| 6 7 | 1 1 | 37 | | 0.022565 |
|
||
| 7 6 | 1 1 | 30 | | -0.022565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.915127 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.367118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.007872
|
||
|
||
|
||
Printed all double excitations greater than 0.199845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0921 % / 99.5218 %
|
||
|
||
||T1||/||T2|| : 0.0623
|
||
|
||
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 | 17 | | -0.039011 |
|
||
| 3 2 | 1 1 | 10 | | 0.039011 |
|
||
| 6 7 | 1 1 | 37 | | -0.014291 |
|
||
| 7 6 | 1 1 | 30 | | 0.014291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.362114 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.910298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.012427
|
||
|
||
|
||
Printed all double excitations greater than 0.199614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5340 % / 1.9890 %
|
||
|
||
||T1||/||T2|| : 6.2158
|
||
|
||
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 | 17 | | 0.605140 |
|
||
| 3 2 | 1 1 | 10 | | 0.605140 |
|
||
| 6 7 | 1 1 | 37 | | 0.346032 |
|
||
| 7 6 | 1 1 | 30 | | 0.346032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.044833 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.044833 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.062131 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.062131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197461
|
||
|
||
|
||
Printed all double excitations greater than 0.031768
|
||
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= 0.607405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274385 7.466383
|
||
2 0.636933 17.331837
|
||
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= 0.636933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273478 7.441709
|
||
2 0.635191 17.284433
|
||
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= 0.635191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273531 7.443169
|
||
2 0.635295 17.287247
|
||
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= 0.635295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273528 7.443083
|
||
2 0.635289 17.287080
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.695340088855659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0830 % / 99.7514 %
|
||
|
||
||T1||/||T2|| : 0.0407
|
||
|
||
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 | 17 | | -0.011764 |
|
||
| 3 2 | 1 1 | 10 | | 0.011764 |
|
||
| 6 7 | 1 1 | 37 | | 0.023396 |
|
||
| 7 6 | 1 1 | 30 | | -0.023396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.906426 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.387214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.008139
|
||
|
||
|
||
Printed all double excitations greater than 0.199834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0917 % / 99.4293 %
|
||
|
||
||T1||/||T2|| : 0.0694
|
||
|
||
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 | 17 | | -0.043262 |
|
||
| 3 2 | 1 1 | 10 | | 0.043262 |
|
||
| 6 7 | 1 1 | 37 | | -0.017589 |
|
||
| 7 6 | 1 1 | 30 | | 0.017589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.380105 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.900082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.013842
|
||
|
||
|
||
Printed all double excitations greater than 0.199520
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.273528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283775 7.721924
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.283775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283509 7.714665
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.283509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.283516 7.714855
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.047112911358624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0826 % / 99.7444 %
|
||
|
||
||T1||/||T2|| : 0.0416
|
||
|
||
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 | 17 | | -0.012197 |
|
||
| 3 2 | 1 1 | 10 | | 0.012197 |
|
||
| 6 7 | 1 1 | 37 | | 0.023954 |
|
||
| 7 6 | 1 1 | 30 | | -0.023954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.901046 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.399069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.008320
|
||
|
||
|
||
Printed all double excitations greater than 0.199827
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
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= 0.936824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5130264015 13.9601585212
|
||
2 0.6527541581 17.7623441902
|
||
3 0.7190520533 19.5664016890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.817602216298667
|
||
@@ 5 2 -198.677874459722631
|
||
@@ 5 3 -198.611576564517605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3211 %
|
||
|
||
Double Excitation Contribution : 7.6789 %
|
||
|
||
||T1||/||T2|| : 3.4674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.920021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.123289 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.129632 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.129632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
Printed all single excitations greater than 0.192168
|
||
|
||
Printed all double excitations greater than 0.055422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1390 %
|
||
|
||
Double Excitation Contribution : 99.8610 %
|
||
|
||
||T1||/||T2|| : 0.0373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.021697 |
|
||
| 3 7 | 1 1 | 90 | | -0.021697 |
|
||
| 6 2 | 1 1 | 43 | | 0.012895 |
|
||
| 7 3 | 1 1 | 50 | | -0.012895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.692043 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.692043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.007457
|
||
|
||
Printed all double excitations greater than 0.199861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3626 %
|
||
|
||
Double Excitation Contribution : 94.6374 %
|
||
|
||
||T1||/||T2|| : 0.2380
|
||
|
||
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 | | 0.168951 |
|
||
| 5 1 | 1 3 | 29 | | 0.154302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.661054 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.661054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.046314
|
||
|
||
Printed all double excitations greater than 0.194564
|
||
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= 0.719052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515745 14.034143
|
||
2 0.668500 18.190821
|
||
3 0.732564 19.934082
|
||
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= 0.732564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515590 14.029914
|
||
2 0.667592 18.166090
|
||
3 0.731783 19.912839
|
||
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= 0.731783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515598 14.030145
|
||
2 0.667644 18.167531
|
||
3 0.731829 19.914075
|
||
|
||
Converged root to diff. -0.000045 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.598799818566761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5672 %
|
||
|
||
Double Excitation Contribution : 7.4328 %
|
||
|
||
||T1||/||T2|| : 3.5290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.920262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124236 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.124114 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.124114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.192424
|
||
|
||
Printed all double excitations greater than 0.054526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1592 %
|
||
|
||
Double Excitation Contribution : 99.8408 %
|
||
|
||
||T1||/||T2|| : 0.0399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.023497 |
|
||
| 3 7 | 1 1 | 90 | | -0.023497 |
|
||
| 6 2 | 1 1 | 43 | | 0.013581 |
|
||
| 7 3 | 1 1 | 50 | | -0.013581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691154 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.007980
|
||
|
||
Printed all double excitations greater than 0.199841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2047 %
|
||
|
||
Double Excitation Contribution : 94.7953 %
|
||
|
||
||T1||/||T2|| : 0.2343
|
||
|
||
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 | | 0.173327 |
|
||
| 5 1 | 1 3 | 29 | | 0.143993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.660923 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.660923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.045627
|
||
|
||
Printed all double excitations greater than 0.194726
|
||
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= 0.667644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516320 14.049771
|
||
2 0.671886 18.282945
|
||
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= 0.671886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516273 14.048514
|
||
2 0.671611 18.275460
|
||
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= 0.671611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516276 14.048592
|
||
2 0.671629 18.275948
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.658999884320707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6307 %
|
||
|
||
Double Excitation Contribution : 7.3693 %
|
||
|
||
||T1||/||T2|| : 3.5454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.920313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124461 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.122664 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.122664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.192490
|
||
|
||
Printed all double excitations greater than 0.054293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1651 %
|
||
|
||
Double Excitation Contribution : 99.8349 %
|
||
|
||
||T1||/||T2|| : 0.0407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.023994 |
|
||
| 3 7 | 1 1 | 90 | | -0.023994 |
|
||
| 6 2 | 1 1 | 43 | | 0.013779 |
|
||
| 7 3 | 1 1 | 50 | | -0.013779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.690906 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.690906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.008126
|
||
|
||
Printed all double excitations greater than 0.199835
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517887 14.092432
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517872 14.092026
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.812756174251348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7661 %
|
||
|
||
Double Excitation Contribution : 7.2339 %
|
||
|
||
||T1||/||T2|| : 3.5810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.920362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124937 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.119513 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.119513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.192630
|
||
|
||
Printed all double excitations greater than 0.053792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
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= 0.468544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2066454961 5.6231099893
|
||
2 0.3294791243 8.9655830411
|
||
3 0.3317026102 9.0260871698
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.123983121718794
|
||
@@ 5 2 -199.001149493482160
|
||
@@ 5 3 -198.998926007596538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 0.4735 %
|
||
|
||
||T1||/||T2|| : 12.9910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.985436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003782 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010119 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011782 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010052 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006255 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003953 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004043 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008863 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008863 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003207 |
|
||
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003147 |
|
||
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003236 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013814 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003425 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012700 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005251 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006080 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006080 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008669 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005175 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003363 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003363 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011563 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011000 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005096 |
|
||
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003072 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006533 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004224 |
|
||
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003369 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004642 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005146 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006371 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003225 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003714 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004094 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007241 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004094 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007241 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004642 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003942 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005146 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006371 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003225 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003714 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005410 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009383 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005723 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004088 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 |
|
||
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003180 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003484 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005723 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004088 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 |
|
||
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003180 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003484 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004246 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003552 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004602 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004923 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006587 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004120 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005435 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004353 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004258 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003164 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006760 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008996 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004923 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006587 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004120 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005435 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004353 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004258 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003164 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006760 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008996 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008390 |
|
||
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003200 |
|
||
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003200 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004825 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004300 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009850 |
|
||
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004738 |
|
||
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003721 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011841 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004166 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004753 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004966 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003813 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 |
|
||
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003200 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008390 |
|
||
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003200 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004825 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004300 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009850 |
|
||
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004738 |
|
||
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003721 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011841 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004166 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004753 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004966 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.003070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.7049 %
|
||
|
||
||T1||/||T2|| : 0.0465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.025601 |
|
||
| 3 7 | 1 1 | 90 | | 0.025601 |
|
||
| 6 2 | 1 1 | 43 | | 0.016721 |
|
||
| 7 3 | 1 1 | 50 | | -0.016721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697646 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.009294
|
||
|
||
|
||
Printed all double excitations greater than 0.199784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0779 % / 99.2565 %
|
||
|
||
||T1||/||T2|| : 0.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.025480 |
|
||
| 3 7 | 1 1 | 90 | | -0.025480 |
|
||
| 5 1 | 1 3 | 29 | | -0.065069 |
|
||
| 6 2 | 1 1 | 43 | | 0.016888 |
|
||
| 7 3 | 1 1 | 50 | | 0.016888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696012 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.016316
|
||
|
||
|
||
Printed all double excitations greater than 0.199333
|
||
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= 0.331703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206844 5.628521
|
||
2 0.332477 9.047156
|
||
3 0.334685 9.107243
|
||
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= 0.334685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206841 5.628431
|
||
2 0.332413 9.045427
|
||
3 0.334622 9.105524
|
||
|
||
Converged root to diff. 0.000063 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.996006770269673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 0.4713 %
|
||
|
||
||T1||/||T2|| : 13.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.985442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003781 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010100 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011760 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010045 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006251 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003950 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004042 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008859 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008859 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003203 |
|
||
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003146 |
|
||
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003238 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013800 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003418 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012665 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005238 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006067 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006067 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008663 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005169 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003358 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003358 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011546 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010994 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005094 |
|
||
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006522 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004218 |
|
||
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003365 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004628 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005134 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006358 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003220 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003709 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004095 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007236 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004095 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007236 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004628 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003938 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005134 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006358 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003220 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003709 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005411 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009363 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005726 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004084 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 |
|
||
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003184 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003488 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005726 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004084 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 |
|
||
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003184 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003488 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004247 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003555 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004603 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004915 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006584 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004118 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005438 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004357 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004256 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003163 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006751 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008985 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004915 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006584 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004118 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005438 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004357 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004256 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003163 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006751 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008985 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008375 |
|
||
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003199 |
|
||
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003199 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004818 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004296 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009831 |
|
||
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004728 |
|
||
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003719 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011572 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004120 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004739 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004963 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003811 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 |
|
||
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003199 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008375 |
|
||
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003199 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004818 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004296 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009831 |
|
||
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004728 |
|
||
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003719 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011572 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004120 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004739 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004963 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.003064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0790 % / 99.7016 %
|
||
|
||
||T1||/||T2|| : 0.0469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.025856 |
|
||
| 3 7 | 1 1 | 90 | | 0.025856 |
|
||
| 6 2 | 1 1 | 43 | | 0.016831 |
|
||
| 7 3 | 1 1 | 50 | | -0.016831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697619 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.009367
|
||
|
||
|
||
Printed all double excitations greater than 0.199781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0777 % / 99.2700 %
|
||
|
||
||T1||/||T2|| : 0.0810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.025758 |
|
||
| 3 7 | 1 1 | 90 | | -0.025758 |
|
||
| 5 1 | 1 3 | 29 | | -0.063758 |
|
||
| 6 2 | 1 1 | 43 | | 0.016984 |
|
||
| 7 3 | 1 1 | 50 | | 0.016984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696044 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.016154
|
||
|
||
|
||
Printed all double excitations greater than 0.199347
|
||
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= 0.332413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206844 5.628498
|
||
2 0.332462 9.046744
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.998166882585622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 0.4713 %
|
||
|
||
||T1||/||T2|| : 13.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.985442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003781 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010100 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011760 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010045 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006251 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003950 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004042 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008859 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008859 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003203 |
|
||
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003146 |
|
||
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003238 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013800 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003418 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012665 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005238 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006067 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006067 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008663 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005169 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003358 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003358 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011546 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010994 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005094 |
|
||
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006522 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004218 |
|
||
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003365 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004628 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005134 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006358 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003220 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003709 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004095 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007236 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004095 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007236 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004628 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003938 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005134 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006358 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003220 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003709 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005411 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009363 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005726 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004084 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 |
|
||
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003184 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003488 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005726 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004084 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 |
|
||
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003184 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003488 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004247 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003555 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004603 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004915 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006584 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004118 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005438 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004357 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004256 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003163 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006751 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008985 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004915 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006584 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004118 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005438 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004357 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004256 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003163 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006751 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008985 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008375 |
|
||
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003199 |
|
||
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003199 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004818 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004296 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009831 |
|
||
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004728 |
|
||
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003719 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011572 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004120 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004739 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004963 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003811 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 |
|
||
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003199 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008375 |
|
||
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003199 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004818 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004296 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009831 |
|
||
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004728 |
|
||
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003719 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011572 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004120 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004739 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004963 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.003064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0790 % / 99.7016 %
|
||
|
||
||T1||/||T2|| : 0.0469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.025856 |
|
||
| 3 7 | 1 1 | 90 | | 0.025856 |
|
||
| 6 2 | 1 1 | 43 | | 0.016831 |
|
||
| 7 3 | 1 1 | 50 | | -0.016831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697619 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.009367
|
||
|
||
|
||
Printed all double excitations greater than 0.199781
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207013 5.633120
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207013 5.633115
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.123615427727771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1153 % / 0.4702 %
|
||
|
||
||T1||/||T2|| : 13.0309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.985442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003780 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010083 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011741 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010038 |
|
||
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006248 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003947 |
|
||
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004041 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008852 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008852 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003199 |
|
||
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003145 |
|
||
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003240 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013788 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003411 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012628 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005229 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006057 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006057 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008654 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005164 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003354 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003354 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011531 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010989 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005091 |
|
||
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006511 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004215 |
|
||
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003363 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004616 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005125 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006348 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003215 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003705 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004094 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007234 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004094 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007234 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004616 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003934 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005125 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006348 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003215 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003705 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005412 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009347 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005725 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004079 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005237 |
|
||
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003188 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003491 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005725 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004079 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005237 |
|
||
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003188 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003491 |
|
||
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004248 |
|
||
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003558 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004604 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004907 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006582 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004116 |
|
||
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005442 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004361 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004255 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003162 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006742 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008978 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004907 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006582 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004116 |
|
||
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005442 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004361 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004255 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003162 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006742 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008978 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003314 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003314 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008354 |
|
||
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003198 |
|
||
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003198 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004814 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004293 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009805 |
|
||
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004720 |
|
||
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003174 |
|
||
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003718 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011508 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004097 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004729 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004958 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003809 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003314 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003314 |
|
||
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003198 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008354 |
|
||
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003198 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004814 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004293 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009805 |
|
||
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004720 |
|
||
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003174 |
|
||
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003718 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011508 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004097 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004729 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004958 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 0.876485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2159688372 5.8768110068
|
||
2 0.6210775834 16.9003807461
|
||
3 0.8740148532 23.7831539751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.114659780593030
|
||
@@ 6 2 -198.709551034404086
|
||
@@ 6 3 -198.456613764623484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1636 %
|
||
|
||
Double Excitation Contribution : 22.8364 %
|
||
|
||
||T1||/||T2|| : 1.8382
|
||
|
||
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 | 22 | | 0.872166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.442815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.175686
|
||
|
||
Printed all double excitations greater than 0.095575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0736 %
|
||
|
||
Double Excitation Contribution : 81.9264 %
|
||
|
||
||T1||/||T2|| : 0.4697
|
||
|
||
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 | 22 | | 0.409336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.867322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.085026
|
||
|
||
Printed all double excitations greater than 0.181026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3002 %
|
||
|
||
Double Excitation Contribution : 7.6998 %
|
||
|
||
||T1||/||T2|| : 3.4623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.950153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.165495 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.069221 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060860 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056550 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.056204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.192146
|
||
|
||
Printed all double excitations greater than 0.055497
|
||
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= 0.874015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215983 5.877186
|
||
2 0.621155 16.902485
|
||
3 0.874009 23.782988
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.456619859436046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1700 %
|
||
|
||
Double Excitation Contribution : 22.8300 %
|
||
|
||
||T1||/||T2|| : 1.8385
|
||
|
||
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 | 22 | | 0.872202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.442741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.175693
|
||
|
||
Printed all double excitations greater than 0.095561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0706 %
|
||
|
||
Double Excitation Contribution : 81.9294 %
|
||
|
||
||T1||/||T2|| : 0.4696
|
||
|
||
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 | 22 | | 0.409300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.867339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.085019
|
||
|
||
Printed all double excitations greater than 0.181030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3002 %
|
||
|
||
Double Excitation Contribution : 7.6998 %
|
||
|
||
||T1||/||T2|| : 3.4623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.950153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.165495 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.069221 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060860 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056550 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.056204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.192146
|
||
|
||
Printed all double excitations greater than 0.055497
|
||
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= 0.621155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217354 5.914498
|
||
2 0.628462 17.101322
|
||
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= 0.628462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217315 5.913440
|
||
2 0.628265 17.095960
|
||
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= 0.628265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217316 5.913467
|
||
2 0.628270 17.096107
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.702358223117585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7905 %
|
||
|
||
Double Excitation Contribution : 22.2095 %
|
||
|
||
||T1||/||T2|| : 1.8715
|
||
|
||
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 | 22 | | 0.875740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.435897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.176398
|
||
|
||
Printed all double excitations greater than 0.094254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.7996 %
|
||
|
||
Double Excitation Contribution : 82.2004 %
|
||
|
||
||T1||/||T2|| : 0.4653
|
||
|
||
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 | 22 | | 0.405549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.868333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.084379
|
||
|
||
Printed all double excitations greater than 0.181329
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219280 5.966908
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219271 5.966679
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.111357203968197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6328 %
|
||
|
||
Double Excitation Contribution : 21.3672 %
|
||
|
||
||T1||/||T2|| : 1.9184
|
||
|
||
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 | 22 | | 0.880518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.426441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.177350
|
||
|
||
Printed all double excitations greater than 0.092449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 0.851381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2014484885 5.4816922191
|
||
2 0.5371438303 14.6164271430
|
||
3 0.8492339290 23.1088307259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.129180129305666
|
||
@@ 6 2 -198.793484787479173
|
||
@@ 6 3 -198.481394688814305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 4.5552 %
|
||
|
||
||T1||/||T2|| : 4.5029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.967492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.193940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.195243
|
||
|
||
|
||
Printed all double excitations greater than 0.043360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1039 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8528 % / 64.0433 %
|
||
|
||
||T1||/||T2|| : 0.7194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | -0.143909 |
|
||
| 5 2 | 1 1 | 22 | | 0.550076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.769565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.116797
|
||
|
||
|
||
Printed all double excitations greater than 0.162353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6140 % / 1.8325 %
|
||
|
||
||T1||/||T2|| : 6.3147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.962709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.079405 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057183 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.035954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197538
|
||
|
||
|
||
Printed all double excitations greater than 0.031282
|
||
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= 0.849234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201452 5.481798
|
||
2 0.537214 14.618336
|
||
3 0.849224 23.108566
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.481404431830782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 4.5538 %
|
||
|
||
||T1||/||T2|| : 4.5036
|
||
|
||
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 | 22 | | 0.967498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.193904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.195245
|
||
|
||
|
||
Printed all double excitations greater than 0.043353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1021 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8528 % / 64.0450 %
|
||
|
||
||T1||/||T2|| : 0.7194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | -0.143910 |
|
||
| 5 2 | 1 1 | 22 | | 0.550060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.769576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.116794
|
||
|
||
|
||
Printed all double excitations greater than 0.162355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6140 % / 1.8325 %
|
||
|
||
||T1||/||T2|| : 6.3147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.962709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.079405 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057183 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.035954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197538
|
||
|
||
|
||
Printed all double excitations greater than 0.031282
|
||
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= 0.537214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202609 5.513267
|
||
2 0.546893 14.881729
|
||
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= 0.546893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202583 5.512575
|
||
2 0.546617 14.874216
|
||
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= 0.546617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202584 5.512588
|
||
2 0.546625 14.874424
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.784003575301199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 4.3535 %
|
||
|
||
||T1||/||T2|| : 4.6075
|
||
|
||
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 | 22 | | 0.968562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.188898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.195450
|
||
|
||
|
||
Printed all double excitations greater than 0.042420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6455 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8649 % / 64.4896 %
|
||
|
||
||T1||/||T2|| : 0.7121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | -0.147590 |
|
||
| 5 2 | 1 1 | 22 | | 0.544506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.771690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.116010
|
||
|
||
|
||
Printed all double excitations greater than 0.162917
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203712 5.543299
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203713 5.543308
|
||
|
||
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 -199.126915800750169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 4.1740 %
|
||
|
||
||T1||/||T2|| : 4.7065
|
||
|
||
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 | 22 | | 0.969511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.184292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.195633
|
||
|
||
|
||
Printed all double excitations greater than 0.041566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
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= 0.876485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2159688372 5.8768110068
|
||
2 0.6210775834 16.9003807461
|
||
3 0.8740148532 23.7831539751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.114659780593030
|
||
@@ 7 2 -198.709551034404086
|
||
@@ 7 3 -198.456613764623484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1636 %
|
||
|
||
Double Excitation Contribution : 22.8364 %
|
||
|
||
||T1||/||T2|| : 1.8382
|
||
|
||
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 | 25 | | 0.872166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.442815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.175686
|
||
|
||
Printed all double excitations greater than 0.095575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0736 %
|
||
|
||
Double Excitation Contribution : 81.9264 %
|
||
|
||
||T1||/||T2|| : 0.4697
|
||
|
||
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 | 25 | | 0.409336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.867322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.085026
|
||
|
||
Printed all double excitations greater than 0.181026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3002 %
|
||
|
||
Double Excitation Contribution : 7.6998 %
|
||
|
||
||T1||/||T2|| : 3.4623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.950153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.165495 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.069221 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060860 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.056204 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.192146
|
||
|
||
Printed all double excitations greater than 0.055497
|
||
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= 0.874015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215983 5.877186
|
||
2 0.621155 16.902485
|
||
3 0.874009 23.782988
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.456619859436046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1700 %
|
||
|
||
Double Excitation Contribution : 22.8300 %
|
||
|
||
||T1||/||T2|| : 1.8385
|
||
|
||
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 | 25 | | 0.872202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.442741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.175693
|
||
|
||
Printed all double excitations greater than 0.095561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0706 %
|
||
|
||
Double Excitation Contribution : 81.9294 %
|
||
|
||
||T1||/||T2|| : 0.4696
|
||
|
||
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 | 25 | | 0.409300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.867339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.085019
|
||
|
||
Printed all double excitations greater than 0.181030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3002 %
|
||
|
||
Double Excitation Contribution : 7.6998 %
|
||
|
||
||T1||/||T2|| : 3.4623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.950153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.165495 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.069221 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060860 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.056204 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.192146
|
||
|
||
Printed all double excitations greater than 0.055497
|
||
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= 0.621155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217354 5.914498
|
||
2 0.628462 17.101322
|
||
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= 0.628462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217315 5.913440
|
||
2 0.628265 17.095960
|
||
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= 0.628265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217316 5.913467
|
||
2 0.628270 17.096107
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.702358223117557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7905 %
|
||
|
||
Double Excitation Contribution : 22.2095 %
|
||
|
||
||T1||/||T2|| : 1.8715
|
||
|
||
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 | 25 | | 0.875740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.435897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.176398
|
||
|
||
Printed all double excitations greater than 0.094254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.7996 %
|
||
|
||
Double Excitation Contribution : 82.2004 %
|
||
|
||
||T1||/||T2|| : 0.4653
|
||
|
||
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 | 25 | | 0.405549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.868333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.084379
|
||
|
||
Printed all double excitations greater than 0.181329
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219280 5.966908
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219271 5.966679
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.111357203968197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6328 %
|
||
|
||
Double Excitation Contribution : 21.3672 %
|
||
|
||
||T1||/||T2|| : 1.9184
|
||
|
||
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 | 25 | | 0.880518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.426441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.177350
|
||
|
||
Printed all double excitations greater than 0.092449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
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= 0.851381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2014484885 5.4816922191
|
||
2 0.5371438303 14.6164271430
|
||
3 0.8492339290 23.1088307259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.129180129305666
|
||
@@ 7 2 -198.793484787479144
|
||
@@ 7 3 -198.481394688814305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 4.5552 %
|
||
|
||
||T1||/||T2|| : 4.5029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.967492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.193940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.195243
|
||
|
||
|
||
Printed all double excitations greater than 0.043360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1039 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8528 % / 64.0433 %
|
||
|
||
||T1||/||T2|| : 0.7194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | -0.143909 |
|
||
| 5 3 | 1 1 | 25 | | 0.550076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.769565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.116797
|
||
|
||
|
||
Printed all double excitations greater than 0.162353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6140 % / 1.8325 %
|
||
|
||
||T1||/||T2|| : 6.3147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.962709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.079405 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057183 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.035954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197538
|
||
|
||
|
||
Printed all double excitations greater than 0.031282
|
||
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= 0.849234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201452 5.481798
|
||
2 0.537214 14.618336
|
||
3 0.849224 23.108566
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.481404431830754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 4.5538 %
|
||
|
||
||T1||/||T2|| : 4.5036
|
||
|
||
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 | 25 | | 0.967498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.193904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.195245
|
||
|
||
|
||
Printed all double excitations greater than 0.043353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1021 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8528 % / 64.0450 %
|
||
|
||
||T1||/||T2|| : 0.7194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | -0.143910 |
|
||
| 5 3 | 1 1 | 25 | | 0.550060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.769576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.116794
|
||
|
||
|
||
Printed all double excitations greater than 0.162355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6140 % / 1.8325 %
|
||
|
||
||T1||/||T2|| : 6.3147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.962709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.079405 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057183 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.035954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197538
|
||
|
||
|
||
Printed all double excitations greater than 0.031282
|
||
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= 0.537214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202609 5.513267
|
||
2 0.546893 14.881729
|
||
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= 0.546893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202583 5.512575
|
||
2 0.546617 14.874216
|
||
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= 0.546617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202584 5.512588
|
||
2 0.546625 14.874424
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.784003575301199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 4.3535 %
|
||
|
||
||T1||/||T2|| : 4.6075
|
||
|
||
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 | 25 | | 0.968562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.188898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.195450
|
||
|
||
|
||
Printed all double excitations greater than 0.042420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6455 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8649 % / 64.4896 %
|
||
|
||
||T1||/||T2|| : 0.7121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | -0.147590 |
|
||
| 5 3 | 1 1 | 25 | | 0.544506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.771690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.116010
|
||
|
||
|
||
Printed all double excitations greater than 0.162917
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203712 5.543299
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203713 5.543308
|
||
|
||
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 -199.126915800750169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 4.1740 %
|
||
|
||
||T1||/||T2|| : 4.7065
|
||
|
||
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 | 25 | | 0.969511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.184292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.195633
|
||
|
||
|
||
Printed all double excitations greater than 0.041566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.991560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3136692213 8.5353736955
|
||
2 0.6483887442 17.6435552353
|
||
3 0.9893647251 26.9219836572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.016959396509833
|
||
@@ 8 2 -198.682239873625434
|
||
@@ 8 3 -198.341263892751670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0495 %
|
||
|
||
Double Excitation Contribution : 99.9505 %
|
||
|
||
||T1||/||T2|| : 0.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.012088 |
|
||
| 3 6 | 1 1 | 30 | | -0.012088 |
|
||
| 6 3 | 1 1 | 17 | | -0.008185 |
|
||
| 7 2 | 1 1 | 10 | | 0.008185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698577 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.004451
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1336 %
|
||
|
||
Double Excitation Contribution : 99.8664 %
|
||
|
||
||T1||/||T2|| : 0.0366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.021194 |
|
||
| 3 6 | 1 1 | 30 | | 0.021194 |
|
||
| 6 3 | 1 1 | 17 | | 0.012698 |
|
||
| 7 2 | 1 1 | 10 | | 0.012698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692302 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.692302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.007311
|
||
|
||
Printed all double excitations greater than 0.199866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3287 %
|
||
|
||
Double Excitation Contribution : 6.6713 %
|
||
|
||
||T1||/||T2|| : 3.7403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.676181 |
|
||
| 3 6 | 1 1 | 30 | | 0.676180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.119696 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.119696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.193214
|
||
|
||
Printed all double excitations greater than 0.051658
|
||
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= 0.989365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313730 8.537038
|
||
2 0.648567 17.648412
|
||
3 0.989360 26.921863
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.341268315993858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0495 %
|
||
|
||
Double Excitation Contribution : 99.9505 %
|
||
|
||
||T1||/||T2|| : 0.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.012091 |
|
||
| 3 6 | 1 1 | 30 | | -0.012091 |
|
||
| 6 3 | 1 1 | 17 | | -0.008185 |
|
||
| 7 2 | 1 1 | 10 | | 0.008185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698577 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.004451
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1337 %
|
||
|
||
Double Excitation Contribution : 99.8663 %
|
||
|
||
||T1||/||T2|| : 0.0366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.021203 |
|
||
| 3 6 | 1 1 | 30 | | 0.021203 |
|
||
| 6 3 | 1 1 | 17 | | 0.012698 |
|
||
| 7 2 | 1 1 | 10 | | 0.012698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692294 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.692294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.007314
|
||
|
||
Printed all double excitations greater than 0.199866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3287 %
|
||
|
||
Double Excitation Contribution : 6.6713 %
|
||
|
||
||T1||/||T2|| : 3.7403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.676181 |
|
||
| 3 6 | 1 1 | 30 | | 0.676180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.119696 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.119696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.193214
|
||
|
||
Printed all double excitations greater than 0.051658
|
||
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= 0.648567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322572 8.777637
|
||
2 0.673113 18.316346
|
||
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= 0.673113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321976 8.761399
|
||
2 0.671531 18.273298
|
||
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= 0.671531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322014 8.762451
|
||
2 0.671634 18.276095
|
||
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= 0.671634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322012 8.762382
|
||
2 0.671627 18.275913
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.659001170093120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0520 %
|
||
|
||
Double Excitation Contribution : 99.9480 %
|
||
|
||
||T1||/||T2|| : 0.0228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.012488 |
|
||
| 3 6 | 1 1 | 30 | | -0.012488 |
|
||
| 6 3 | 1 1 | 17 | | -0.008339 |
|
||
| 7 2 | 1 1 | 10 | | 0.008339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698510 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.004562
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1651 %
|
||
|
||
Double Excitation Contribution : 99.8349 %
|
||
|
||
||T1||/||T2|| : 0.0407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.024003 |
|
||
| 3 6 | 1 1 | 30 | | 0.024003 |
|
||
| 6 3 | 1 1 | 17 | | 0.013772 |
|
||
| 7 2 | 1 1 | 10 | | 0.013772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.690910 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.690910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.008127
|
||
|
||
Printed all double excitations greater than 0.199835
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.322012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330004 8.979864
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329832 8.975197
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.329832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329836 8.975298
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.000792490258135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0543 %
|
||
|
||
Double Excitation Contribution : 99.9457 %
|
||
|
||
||T1||/||T2|| : 0.0233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.012830 |
|
||
| 3 6 | 1 1 | 30 | | -0.012830 |
|
||
| 6 3 | 1 1 | 17 | | -0.008491 |
|
||
| 7 2 | 1 1 | 10 | | 0.008491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698459 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.004661
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
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= 0.965566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3171735732 8.6307319613
|
||
2 0.5588994223 15.2084269144
|
||
3 0.9637579524 26.2251879279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.013455044616563
|
||
@@ 8 2 -198.771729195522767
|
||
@@ 8 3 -198.366870665412904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0803 % / 99.7183 %
|
||
|
||
||T1||/||T2|| : 0.0449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.024468 |
|
||
| 3 6 | 1 1 | 30 | | -0.024468 |
|
||
| 6 3 | 1 1 | 17 | | 0.016264 |
|
||
| 7 2 | 1 1 | 10 | | 0.016264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697771 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.008975
|
||
|
||
|
||
Printed all double excitations greater than 0.199799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0972 % / 99.5505 %
|
||
|
||
||T1||/||T2|| : 0.0595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.033004 |
|
||
| 3 6 | 1 1 | 30 | | 0.033004 |
|
||
| 6 3 | 1 1 | 17 | | -0.021589 |
|
||
| 7 2 | 1 1 | 10 | | 0.021589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691709 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.691709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.011872
|
||
|
||
|
||
Printed all double excitations greater than 0.199647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5322 % / 1.7215 %
|
||
|
||
||T1||/||T2|| : 6.5858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.684782 |
|
||
| 3 6 | 1 1 | 30 | | 0.684782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.058569 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.058569 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040454 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.197733
|
||
|
||
|
||
Printed all double excitations greater than 0.030024
|
||
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= 0.963758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317223 8.632074
|
||
2 0.559051 15.212550
|
||
3 0.963751 26.225005
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.366877381153671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0803 % / 99.7183 %
|
||
|
||
||T1||/||T2|| : 0.0449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.024473 |
|
||
| 3 6 | 1 1 | 30 | | -0.024473 |
|
||
| 6 3 | 1 1 | 17 | | 0.016263 |
|
||
| 7 2 | 1 1 | 10 | | 0.016263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697771 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.008976
|
||
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0972 % / 99.5503 %
|
||
|
||
||T1||/||T2|| : 0.0595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.033020 |
|
||
| 3 6 | 1 1 | 30 | | 0.033020 |
|
||
| 6 3 | 1 1 | 17 | | -0.021591 |
|
||
| 7 2 | 1 1 | 10 | | 0.021591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691702 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.691702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.011875
|
||
|
||
|
||
Printed all double excitations greater than 0.199647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5322 % / 1.7215 %
|
||
|
||
||T1||/||T2|| : 6.5858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.684782 |
|
||
| 3 6 | 1 1 | 30 | | 0.684782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.058569 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.058569 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040454 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.197733
|
||
|
||
|
||
Printed all double excitations greater than 0.030024
|
||
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= 0.559051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327412 8.909345
|
||
2 0.588428 16.011940
|
||
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= 0.588428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326726 8.890669
|
||
2 0.586558 15.961052
|
||
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= 0.586558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326770 8.891859
|
||
2 0.586678 15.964310
|
||
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= 0.586678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326767 8.891783
|
||
2 0.586670 15.964102
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.743958661059622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0794 % / 99.7077 %
|
||
|
||
||T1||/||T2|| : 0.0462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.025374 |
|
||
| 3 6 | 1 1 | 30 | | -0.025374 |
|
||
| 6 3 | 1 1 | 17 | | 0.016619 |
|
||
| 7 2 | 1 1 | 10 | | 0.016619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697670 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.009228
|
||
|
||
|
||
Printed all double excitations greater than 0.199787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0970 % / 99.4612 %
|
||
|
||
||T1||/||T2|| : 0.0666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.037859 |
|
||
| 3 6 | 1 1 | 30 | | 0.037859 |
|
||
| 6 3 | 1 1 | 17 | | -0.023681 |
|
||
| 7 2 | 1 1 | 10 | | 0.023681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.689897 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.689897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.013293
|
||
|
||
|
||
Printed all double excitations greater than 0.199558
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332582 9.050024
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332459 9.046657
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332461 9.046729
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.998167444583771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0790 % / 99.7016 %
|
||
|
||
||T1||/||T2|| : 0.0469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.025859 |
|
||
| 3 6 | 1 1 | 30 | | -0.025859 |
|
||
| 6 3 | 1 1 | 17 | | 0.016837 |
|
||
| 7 2 | 1 1 | 10 | | 0.016837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697619 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.009369
|
||
|
||
|
||
Printed all double excitations greater than 0.199780
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
Total MP2 energy: -199.3065055426
|
||
Total CC2 energy: -199.3157453558
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9558985 | 26.01132 | 209795.471 | 89.82 |
|
||
| ^1Ag | 2 | 1.0737482 | 29.21817 | 235660.486 | 95.60 |
|
||
| ^1Ag | 3 | 1.0969272 | 29.84891 | 240747.683 | 90.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8721702 | 23.73296 | 191419.242 | 98.62 |
|
||
| ^3Ag | 2 | 0.9982887 | 27.16482 | 219099.042 | 99.02 |
|
||
| ^3Ag | 3 | 1.0480056 | 28.51768 | 230010.648 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1468162 | 3.99507 | 32222.438 | 95.03 |
|
||
| ^1B3u | 2 | 0.9356618 | 25.46065 | 205354.025 | 92.71 |
|
||
| ^1B3u | 3 | 0.9660174 | 26.28667 | 212016.310 | 93.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1025005 | 2.78918 | 22496.255 | 98.66 |
|
||
| ^3B3u | 2 | 0.9105011 | 24.77600 | 199831.900 | 98.49 |
|
||
| ^3B3u | 3 | 0.9453257 | 25.72362 | 207474.999 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1468162 | 3.99507 | 32222.438 | 95.03 |
|
||
| ^1B2u | 2 | 0.9356618 | 25.46065 | 205354.025 | 92.71 |
|
||
| ^1B2u | 3 | 0.9660174 | 26.28667 | 212016.310 | 93.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1025005 | 2.78918 | 22496.255 | 98.66 |
|
||
| ^3B2u | 2 | 0.9105011 | 24.77600 | 199831.900 | 98.49 |
|
||
| ^3B2u | 3 | 0.9453257 | 25.72362 | 207474.999 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0769005 | 29.30395 | 236352.342 | 93.96 |
|
||
| ^1B1g | 2 | 1.0787750 | 29.35496 | 236763.732 | 93.07 |
|
||
| ^1B1g | 3 | 1.1209655 | 30.50302 | 246023.479 | 93.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0480055 | 28.51768 | 230010.608 | 98.43 |
|
||
| ^3B1g | 2 | 1.0768748 | 29.30325 | 236346.697 | 97.40 |
|
||
| ^3B1g | 3 | 1.1096756 | 30.19581 | 243545.652 | 96.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5363116 | 14.59378 | 117706.785 | 96.83 |
|
||
| ^1B1u | 2 | 0.9769581 | 26.58438 | 214417.524 | 94.39 |
|
||
| ^1B1u | 3 | 1.0357869 | 28.18520 | 227328.951 | 92.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2154584 | 5.86292 | 47287.655 | 99.53 |
|
||
| ^3B1u | 2 | 0.9170778 | 24.95496 | 201275.301 | 98.44 |
|
||
| ^3B1u | 3 | 0.9536623 | 25.95047 | 209304.686 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2530146 | 6.88488 | 55530.291 | 93.57 |
|
||
| ^1B2g | 2 | 0.8578661 | 23.34372 | 188279.851 | 93.95 |
|
||
| ^1B2g | 3 | 1.0371130 | 28.22128 | 227620.001 | 92.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2195530 | 5.97434 | 48186.318 | 98.45 |
|
||
| ^3B2g | 2 | 0.8374011 | 22.78684 | 183788.292 | 97.82 |
|
||
| ^3B2g | 3 | 1.0232242 | 27.84335 | 224571.756 | 96.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2530146 | 6.88488 | 55530.291 | 93.57 |
|
||
| ^1B3g | 2 | 0.8578661 | 23.34372 | 188279.851 | 93.95 |
|
||
| ^1B3g | 3 | 1.0371130 | 28.22128 | 227620.001 | 92.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2195530 | 5.97434 | 48186.318 | 98.45 |
|
||
| ^3B3g | 2 | 0.8374011 | 22.78684 | 183788.292 | 97.82 |
|
||
| ^3B3g | 3 | 1.0232242 | 27.84335 | 224571.756 | 96.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9757856 | 26.55248 | 214160.186 | 94.60 |
|
||
| ^1Au | 2 | 0.9769589 | 26.58440 | 214417.696 | 94.39 |
|
||
| ^1Au | 3 | 1.2214600 | 33.23762 | 268079.484 | 92.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9536621 | 25.95047 | 209304.647 | 98.01 |
|
||
| ^3Au | 2 | 0.9762316 | 26.56461 | 214258.064 | 97.71 |
|
||
| ^3Au | 3 | 1.2056158 | 32.80647 | 264602.071 | 96.71 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3598468465
|
||
2 ^1Ag -198.2419971667
|
||
3 ^1Ag -198.2188181919
|
||
1 ^3Ag -198.4435751061
|
||
2 ^3Ag -198.3174566590
|
||
3 ^3Ag -198.2677397215
|
||
1 ^1B3u -199.1689291256
|
||
2 ^1B3u -198.3800835650
|
||
3 ^1B3u -198.3497279573
|
||
1 ^3B3u -199.2132448761
|
||
2 ^3B3u -198.4052442188
|
||
3 ^3B3u -198.3704196961
|
||
1 ^1B2u -199.1689291256
|
||
2 ^1B2u -198.3800835650
|
||
3 ^1B2u -198.3497279573
|
||
1 ^3B2u -199.2132448761
|
||
2 ^3B2u -198.4052442188
|
||
3 ^3B2u -198.3704196961
|
||
1 ^1B1g -198.2388448376
|
||
2 ^1B1g -198.2369704053
|
||
3 ^1B1g -198.1947798960
|
||
1 ^3B1g -198.2677399033
|
||
2 ^3B1g -198.2388705605
|
||
3 ^3B1g -198.2060697071
|
||
1 ^1B1u -198.7794337754
|
||
2 ^1B1u -198.3387872228
|
||
3 ^1B1u -198.2799584335
|
||
1 ^3B1u -199.1002869459
|
||
2 ^3B1u -198.3986675973
|
||
3 ^3B1u -198.3620830282
|
||
1 ^1B2g -199.0627307295
|
||
2 ^1B2g -198.4578792241
|
||
3 ^1B2g -198.2786323127
|
||
1 ^3B2g -199.0961923352
|
||
2 ^3B2g -198.4783442763
|
||
3 ^3B2g -198.2925211386
|
||
1 ^1B3g -199.0627307295
|
||
2 ^1B3g -198.4578792241
|
||
3 ^1B3g -198.2786323127
|
||
1 ^3B3g -199.0961923352
|
||
2 ^3B3g -198.4783442763
|
||
3 ^3B3g -198.2925211386
|
||
1 ^1Au -198.3399597416
|
||
2 ^1Au -198.3387864406
|
||
3 ^1Au -198.0942853392
|
||
1 ^3Au -198.3620832065
|
||
2 ^3Au -198.3395137779
|
||
3 ^3Au -198.1101296016
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
Total RSTAR energy: -199.3157453558
|
||
Total CCSD energy: -199.3097092885
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4438287 | 12.07719 | 97409.144 | 0.32 |
|
||
| ^1Ag | 2 | 0.8263555 | 22.48628 | 181364.062 | 45.84 |
|
||
| ^1Ag | 3 | 0.9934144 | 27.03218 | 218029.258 | 30.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8603149 | 23.41036 | 188817.300 | 97.99 |
|
||
| ^3Ag | 2 | 0.9924106 | 27.00487 | 217808.949 | 98.86 |
|
||
| ^3Ag | 3 | 1.0474786 | 28.50334 | 229894.974 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1411637 | 3.84126 | 30981.858 | 92.21 |
|
||
| ^1B3u | 2 | 0.8513025 | 23.16512 | 186839.301 | 7.32 |
|
||
| ^1B3u | 3 | 0.9504845 | 25.86400 | 208607.225 | 94.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0989169 | 2.69167 | 21709.752 | 98.31 |
|
||
| ^3B3u | 2 | 0.7926598 | 21.56937 | 173968.705 | 15.64 |
|
||
| ^3B3u | 3 | 0.9111279 | 24.79305 | 199969.466 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1411637 | 3.84126 | 30981.858 | 92.21 |
|
||
| ^1B2u | 2 | 0.8513025 | 23.16512 | 186839.301 | 7.32 |
|
||
| ^1B2u | 3 | 0.9504845 | 25.86400 | 208607.225 | 94.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0989169 | 2.69167 | 21709.752 | 98.31 |
|
||
| ^3B2u | 2 | 0.7926598 | 21.56937 | 173968.705 | 15.64 |
|
||
| ^3B2u | 3 | 0.9111279 | 24.79305 | 199969.466 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4383331 | 11.92765 | 96202.984 | 0.07 |
|
||
| ^1B1g | 2 | 0.9469964 | 25.76908 | 207841.674 | 1.52 |
|
||
| ^1B1g | 3 | 1.0839292 | 29.49521 | 237894.949 | 95.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4288124 | 11.66858 | 94113.443 | 0.28 |
|
||
| ^3B1g | 2 | 0.8680836 | 23.62176 | 190522.332 | 2.90 |
|
||
| ^3B1g | 3 | 1.0474755 | 28.50326 | 229894.287 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5334277 | 14.51531 | 117073.845 | 94.74 |
|
||
| ^1B1u | 2 | 0.9151825 | 24.90338 | 200859.338 | 3.36 |
|
||
| ^1B1u | 3 | 0.9368244 | 25.49229 | 205609.190 | 14.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2002414 | 5.44885 | 43947.908 | 99.48 |
|
||
| ^3B1u | 2 | 0.4667135 | 12.69992 | 102431.772 | 0.37 |
|
||
| ^3B1u | 3 | 0.4685436 | 12.74972 | 102833.441 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2337482 | 6.36061 | 51301.808 | 86.57 |
|
||
| ^1B2g | 2 | 0.7612373 | 20.71432 | 167072.264 | 12.64 |
|
||
| ^1B2g | 3 | 0.8764848 | 23.85037 | 192366.182 | 94.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2108379 | 5.73719 | 46273.566 | 97.44 |
|
||
| ^3B2g | 2 | 0.6864265 | 18.67862 | 150653.212 | 25.48 |
|
||
| ^3B2g | 3 | 0.8513807 | 23.16725 | 186856.456 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2337482 | 6.36061 | 51301.808 | 86.57 |
|
||
| ^1B3g | 2 | 0.7612373 | 20.71432 | 167072.264 | 12.64 |
|
||
| ^1B3g | 3 | 0.8764848 | 23.85037 | 192366.182 | 94.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2108379 | 5.73719 | 46273.566 | 97.44 |
|
||
| ^3B3g | 2 | 0.6864265 | 18.67862 | 150653.212 | 25.48 |
|
||
| ^3B3g | 3 | 0.8513807 | 23.16725 | 186856.456 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4642737 | 12.63353 | 101896.295 | 0.09 |
|
||
| ^1Au | 2 | 0.9151824 | 24.90338 | 200859.311 | 3.36 |
|
||
| ^1Au | 3 | 0.9915602 | 26.98173 | 217622.315 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4667132 | 12.69991 | 102431.714 | 0.37 |
|
||
| ^3Au | 2 | 0.8300088 | 22.58569 | 182165.871 | 3.68 |
|
||
| ^3Au | 3 | 0.9655664 | 26.27440 | 211917.326 | 98.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8658805683
|
||
2 ^1Ag -198.4833538124
|
||
3 ^1Ag -198.3162948835
|
||
1 ^3Ag -198.4493943601
|
||
2 ^3Ag -198.3172986882
|
||
3 ^3Ag -198.2622307057
|
||
1 ^1B3u -199.1685455541
|
||
2 ^1B3u -198.4584067860
|
||
3 ^1B3u -198.3592248272
|
||
1 ^3B3u -199.2107923813
|
||
2 ^3B3u -198.5170495378
|
||
3 ^3B3u -198.3985813510
|
||
1 ^1B2u -199.1685455541
|
||
2 ^1B2u -198.4584067860
|
||
3 ^1B2u -198.3592248272
|
||
1 ^3B2u -199.2107923813
|
||
2 ^3B2u -198.5170495378
|
||
3 ^3B2u -198.3985813510
|
||
1 ^1B1g -198.8713762371
|
||
2 ^1B1g -198.3627129338
|
||
3 ^1B1g -198.2257801372
|
||
1 ^3B1g -198.8808968848
|
||
2 ^3B1g -198.4416256635
|
||
3 ^3B1g -198.2622338353
|
||
1 ^1B1u -198.7762815951
|
||
2 ^1B1u -198.3945267997
|
||
3 ^1B1u -198.3728848770
|
||
1 ^3B1u -199.1094678859
|
||
2 ^3B1u -198.8429957911
|
||
3 ^3B1u -198.8411656510
|
||
1 ^1B2g -199.0759610515
|
||
2 ^1B2g -198.5484720361
|
||
3 ^1B2g -198.4332244647
|
||
1 ^3B2g -199.0988714046
|
||
2 ^3B2g -198.6232827399
|
||
3 ^3B2g -198.4583286244
|
||
1 ^1B3g -199.0759610515
|
||
2 ^1B3g -198.5484720361
|
||
3 ^1B3g -198.4332244647
|
||
1 ^3B3g -199.0988714046
|
||
2 ^3B3g -198.6232827399
|
||
3 ^3B3g -198.4583286244
|
||
1 ^1Au -198.8454356025
|
||
2 ^1Au -198.3945269217
|
||
3 ^1Au -198.3181490559
|
||
1 ^3Au -198.8429960555
|
||
2 ^3Au -198.4797005016
|
||
3 ^3Au -198.3441428974
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
Total RSTAR energy: -199.3097092885
|
||
Total CC3 energy: -199.3306286178
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2974546 | 8.09415 | 65283.736 | 0.09 |
|
||
| ^1Ag | 2 | 0.3066971 | 8.34565 | 67312.241 | 0.20 |
|
||
| ^1Ag | 3 | 0.7017717 | 19.09618 | 154021.094 | 19.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8567536 | 23.31345 | 188035.678 | 97.31 |
|
||
| ^3Ag | 2 | 0.9903358 | 26.94841 | 217353.580 | 98.23 |
|
||
| ^3Ag | 3 | 1.0437172 | 28.40099 | 229069.454 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1374543 | 3.74032 | 30167.726 | 89.25 |
|
||
| ^1B3u | 2 | 0.7086882 | 19.28439 | 155539.084 | 7.72 |
|
||
| ^1B3u | 3 | 0.9458407 | 25.73763 | 207588.039 | 92.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0986779 | 2.68516 | 21657.296 | 97.76 |
|
||
| ^3B3u | 2 | 0.6480217 | 17.63357 | 142224.332 | 15.69 |
|
||
| ^3B3u | 3 | 0.9064412 | 24.66552 | 198940.846 | 97.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1374543 | 3.74032 | 30167.726 | 89.25 |
|
||
| ^1B2u | 2 | 0.7086882 | 19.28439 | 155539.084 | 7.72 |
|
||
| ^1B2u | 3 | 0.9458407 | 25.73763 | 207588.039 | 92.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0986779 | 2.68516 | 21657.296 | 97.76 |
|
||
| ^3B2u | 2 | 0.6480217 | 17.63357 | 142224.332 | 15.69 |
|
||
| ^3B2u | 3 | 0.9064412 | 24.66552 | 198940.846 | 97.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2974548 | 8.09416 | 65283.775 | 0.05 |
|
||
| ^1B1g | 2 | 0.7094565 | 19.30529 | 155707.700 | 0.16 |
|
||
| ^1B1g | 3 | 1.0603087 | 28.85247 | 232710.863 | 1.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2835157 | 7.71485 | 62224.505 | 0.17 |
|
||
| ^3B1g | 2 | 0.6352885 | 17.28708 | 139429.714 | 0.48 |
|
||
| ^3B1g | 3 | 1.0437173 | 28.40099 | 229069.459 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5178724 | 14.09203 | 113659.863 | 92.77 |
|
||
| ^1B1u | 2 | 0.6716287 | 18.27595 | 147405.467 | 0.17 |
|
||
| ^1B1u | 3 | 0.7318288 | 19.91407 | 160617.854 | 5.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2070132 | 5.63312 | 45434.143 | 99.41 |
|
||
| ^3B1u | 2 | 0.3324617 | 9.04674 | 72966.916 | 0.22 |
|
||
| ^3B1u | 3 | 0.3346218 | 9.10552 | 73441.006 | 0.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2192714 | 5.96668 | 48124.512 | 78.63 |
|
||
| ^1B2g | 2 | 0.6282704 | 17.09611 | 137889.412 | 17.80 |
|
||
| ^1B2g | 3 | 0.8740088 | 23.78299 | 191822.748 | 92.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2037128 | 5.54331 | 44709.795 | 95.68 |
|
||
| ^3B2g | 2 | 0.5466250 | 14.87442 | 119970.329 | 33.65 |
|
||
| ^3B2g | 3 | 0.8492242 | 23.10857 | 186383.163 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2192714 | 5.96668 | 48124.512 | 78.63 |
|
||
| ^1B3g | 2 | 0.6282704 | 17.09611 | 137889.412 | 17.80 |
|
||
| ^1B3g | 3 | 0.8740088 | 23.78299 | 191822.748 | 92.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2037128 | 5.54331 | 44709.795 | 95.68 |
|
||
| ^3B3g | 2 | 0.5466250 | 14.87442 | 119970.329 | 33.65 |
|
||
| ^3B3g | 3 | 0.8492242 | 23.10857 | 186383.163 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3298361 | 8.97530 | 72390.662 | 0.05 |
|
||
| ^1Au | 2 | 0.6716274 | 18.27591 | 147405.185 | 0.17 |
|
||
| ^1Au | 3 | 0.9893603 | 26.92186 | 217139.486 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3324612 | 9.04673 | 72966.793 | 0.22 |
|
||
| ^3Au | 2 | 0.5866700 | 15.96410 | 128759.171 | 0.44 |
|
||
| ^3Au | 3 | 0.9637512 | 26.22501 | 211518.945 | 97.75 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.0331740292
|
||
2 ^1Ag -199.0239314791
|
||
3 ^1Ag -198.6288568697
|
||
1 ^3Ag -198.4738750221
|
||
2 ^3Ag -198.3402928288
|
||
3 ^3Ag -198.2869113801
|
||
1 ^1B3u -199.1931743423
|
||
2 ^1B3u -198.6219403986
|
||
3 ^1B3u -198.3847879101
|
||
1 ^3B3u -199.2319507135
|
||
2 ^3B3u -198.6826068762
|
||
3 ^3B3u -198.4241874202
|
||
1 ^1B2u -199.1931743423
|
||
2 ^1B2u -198.6219403986
|
||
3 ^1B2u -198.3847879101
|
||
1 ^3B2u -199.2319507135
|
||
2 ^3B2u -198.6826068762
|
||
3 ^3B2u -198.4241874202
|
||
1 ^1B1g -199.0331738488
|
||
2 ^1B1g -198.6211721291
|
||
3 ^1B1g -198.2703199002
|
||
1 ^3B1g -199.0471129114
|
||
2 ^3B1g -198.6953400889
|
||
3 ^3B1g -198.2869113561
|
||
1 ^1B1u -198.8127561743
|
||
2 ^1B1u -198.6589998843
|
||
3 ^1B1u -198.5987998186
|
||
1 ^3B1u -199.1236154277
|
||
2 ^3B1u -198.9981668826
|
||
3 ^3B1u -198.9960067703
|
||
1 ^1B2g -199.1113572040
|
||
2 ^1B2g -198.7023582231
|
||
3 ^1B2g -198.4566198594
|
||
1 ^3B2g -199.1269158008
|
||
2 ^3B2g -198.7840035753
|
||
3 ^3B2g -198.4814044318
|
||
1 ^1B3g -199.1113572040
|
||
2 ^1B3g -198.7023582231
|
||
3 ^1B3g -198.4566198594
|
||
1 ^3B3g -199.1269158008
|
||
2 ^3B3g -198.7840035753
|
||
3 ^3B3g -198.4814044318
|
||
1 ^1Au -199.0007924903
|
||
2 ^1Au -198.6590011701
|
||
3 ^1Au -198.3412683160
|
||
1 ^3Au -198.9981674446
|
||
2 ^3Au -198.7439586611
|
||
3 ^3Au -198.3668773812
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 28437.337 5749.108
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:46:19 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 7 hours 53 minutes 58 seconds
|
||
Total wall time used in DALTON: 1 hour 35 minutes 49 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:46:19 2019
|
||
Host name : nazare090.cluster
|