18779 lines
843 KiB
Plaintext
18779 lines
843 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) : Fri Jan 24 13:55:44 2020
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Host name : nazare121
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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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-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.60000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 20.076852 0.000000 1.000000 0.000000
|
||
IC 20.076852 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 25172.22 MHz ( 0.839655 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.312500000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 3.47 seconds
|
||
Total CPU time used in HERMIT: 3.85 seconds
|
||
Total wall time used in HERMIT: 1.01 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.668964 -1.148624 -0.545599
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.569603
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.569603
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.669651 -0.879286 -0.365475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.447797
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.447797
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:55:45 2020
|
||
Host name : nazare121
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -108.456492278 1.54D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010700
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.554738139 2.65D-01 -9.82D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012039
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.558690170 6.54D-02 -3.95D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011808
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.559136596 1.24D-02 -4.46D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011358
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.559156017 2.49D-03 -1.94D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011379
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.559156691 5.72D-04 -6.74D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011345
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.559156722 7.52D-05 -3.07D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011349
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.559156723 9.58D-06 -7.14D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011349
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.559156723 9.94D-07 -1.21D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.559156722634 9.94D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.81297237 -1.16932080 -0.54686634 0.26400651 0.42005655
|
||
0.78993038 1.14532578 1.22382274 1.50817761 2.43329868
|
||
2.53705965 2.92551258 2.98172449 3.20676634 3.87907178
|
||
6.40911180 6.85082365 7.09117016 7.10720800 8.66739739
|
||
8.69075432 8.87550472 9.24948211
|
||
|
||
2 B3u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481
|
||
2.57847640 3.12009592 3.17767643 6.75892456 7.04300141
|
||
8.59118786 8.70166611 8.81028306 9.19707806 10.79336180
|
||
25.84661694
|
||
|
||
3 B2u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481
|
||
2.57847640 3.12009592 3.17767643 6.75892456 7.04300141
|
||
8.59118786 8.70166611 8.81028306 9.19707806 10.79336180
|
||
25.84661694
|
||
|
||
4 B1g 0.78993038 2.43329868 2.92551258 6.85082365 7.10720800
|
||
8.69075432 8.87550472 10.56519828
|
||
|
||
5 B1u -15.81246538 -0.93360254 0.14035507 0.35315083 0.55642288
|
||
1.01062558 1.22517156 1.38965997 2.30389188 2.95375952
|
||
3.03227460 3.10472172 3.13794467 4.00946833 4.89247743
|
||
6.74039174 7.12097248 7.48673111 7.97689611 8.67649176
|
||
8.98068860 9.18890422
|
||
|
||
6 B2g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941
|
||
3.15998605 3.23176969 3.78687284 7.19871584 7.86595174
|
||
8.62254478 8.77472521 9.40572490 9.78548092 12.59587153
|
||
25.99722915
|
||
|
||
7 B3g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941
|
||
3.15998605 3.23176969 3.78687284 7.19871584 7.86595174
|
||
8.62254478 8.77472521 9.40572490 9.78548092 12.59587153
|
||
25.99722915
|
||
|
||
8 Au 1.01062558 2.95375952 3.13794467 7.12097248 7.48673111
|
||
8.98068860 9.18890422 10.98784415
|
||
|
||
E(LUMO) : -0.04584621 au (symmetry 7)
|
||
- E(HOMO) : -0.45351395 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.40766774 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.584 0.325
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.559156722634
|
||
@ Nuclear repulsion: 15.312500000000
|
||
@ Electronic energy: -123.871656722634
|
||
|
||
@ Final gradient norm: 0.000000993521
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:55:45 2020
|
||
Host name : nazare121
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0057 0.0038 0.0914 -0.0196 0.0000 -0.2392
|
||
2 N :s 0.0045 0.6557 0.1852 0.0862 -0.0600 0.0000 -1.4146
|
||
3 N :s 0.0016 0.0057 -0.0022 -0.7852 0.1644 0.0000 2.0400
|
||
4 N :s -0.0059 -0.0040 0.0014 -0.2556 0.1013 -0.0000 -1.6684
|
||
5 N :s -0.0026 -0.0499 0.0959 3.2410 -0.3955 -0.0000 -3.8602
|
||
6 N :pz -0.0087 -0.1017 0.6573 -0.0920 -0.2290 0.0000 -0.0737
|
||
7 N :pz 0.0048 0.0004 -0.0089 0.1180 0.9105 0.0000 0.0864
|
||
8 N :pz 0.0053 -0.0003 -0.0023 -0.5420 -3.9220 -0.0000 -0.2891
|
||
9 N :pz 0.0021 0.0129 -0.0154 0.2237 1.5114 -0.0000 0.2819
|
||
10 N :dxx -0.0006 0.0016 0.0008 -0.0293 0.0024 0.0814 0.0796
|
||
11 N :dyy -0.0006 0.0016 0.0008 -0.0293 0.0024 -0.0814 0.0796
|
||
12 N :dzz -0.0008 0.0028 -0.0020 -0.0331 0.0195 -0.0000 0.0580
|
||
13 N :dxx 0.0019 -0.0054 0.0009 -0.0585 0.0235 -0.3662 0.1225
|
||
14 N :dyy 0.0019 -0.0054 0.0009 -0.0585 0.0235 0.3662 0.1225
|
||
15 N :dzz 0.0029 -0.0002 -0.0055 -0.0449 -0.0407 -0.0000 0.1852
|
||
16 N :dxx 0.0005 -0.0011 -0.0032 -0.5790 0.1297 0.3673 1.3612
|
||
17 N :dyy 0.0005 -0.0011 -0.0032 -0.5790 0.1297 -0.3673 1.3612
|
||
18 N :dzz 0.0004 0.0079 -0.0187 -0.5884 0.1447 0.0000 1.0986
|
||
19 N :fxxz -0.0002 0.0000 0.0000 0.0033 0.0261 -0.0000 0.0017
|
||
20 N :fyyz -0.0002 0.0000 0.0000 0.0033 0.0261 0.0000 0.0017
|
||
21 N :fzzz -0.0002 -0.0002 0.0003 0.0034 0.0231 -0.0000 0.0026
|
||
22 N :fxxz -0.0002 0.0009 -0.0015 0.0544 0.4244 -0.0047 0.0389
|
||
23 N :fyyz -0.0002 0.0009 -0.0015 0.0544 0.4244 0.0047 0.0389
|
||
24 N :fzzz -0.0003 -0.0013 0.0009 0.0585 0.4202 0.0000 0.0312
|
||
25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 0.0345 0.0251
|
||
26 N :g500 -0.0004 0.0010 0.0001 -0.0171 0.0008 -0.0000 0.0501
|
||
27 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 0.0342 0.0411
|
||
28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 -0.0345 0.0251
|
||
29 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 -0.0342 0.0411
|
||
30 N :g500 -0.0003 0.0007 -0.0005 -0.0103 0.0094 0.0000 0.0194
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.0414 0.0394 0.0000 -0.0784 -0.0000 -0.4145
|
||
2 N :s 0.3595 0.2679 0.0000 0.0220 -0.0000 -1.0006
|
||
3 N :s -0.3799 -0.3874 0.0000 1.2530 -0.0000 5.0290
|
||
4 N :s 0.9952 0.8379 -0.0000 -2.3461 0.0000 -7.7657
|
||
5 N :s -0.0060 0.0825 -0.0000 -0.3361 0.0000 -2.9943
|
||
6 N :pz 0.1660 -0.7713 0.0000 -0.5379 0.0000 0.2313
|
||
7 N :pz 1.2309 -2.3575 0.0000 0.3604 -0.0000 -0.2595
|
||
8 N :pz -5.3224 9.3172 -0.0000 -1.2347 0.0000 1.2265
|
||
9 N :pz 1.1153 -0.7607 -0.0000 0.0641 0.0000 -0.0977
|
||
10 N :dxx 0.0214 0.0121 -0.0152 -0.0150 -0.1837 0.1739
|
||
11 N :dyy 0.0214 0.0121 0.0152 -0.0150 0.1837 0.1739
|
||
12 N :dzz -0.0679 -0.0698 0.0000 0.1342 -0.0000 0.1486
|
||
13 N :dxx -0.1530 -0.1456 0.0799 0.4733 1.2856 0.2745
|
||
14 N :dyy -0.1530 -0.1456 -0.0799 0.4733 -1.2856 0.2745
|
||
15 N :dzz 0.1784 0.2658 -0.0000 -0.6600 0.0000 0.5227
|
||
16 N :dxx 0.1294 -0.0620 -0.0596 0.0833 -0.2905 1.4281
|
||
17 N :dyy 0.1294 -0.0620 0.0596 0.0833 0.2905 1.4281
|
||
18 N :dzz -0.6257 -0.3547 0.0000 0.5689 -0.0000 1.3469
|
||
19 N :fxxz 0.0320 -0.0608 0.0367 0.0200 -0.0005 -0.0143
|
||
20 N :fyyz 0.0320 -0.0608 -0.0367 0.0200 0.0005 -0.0143
|
||
21 N :fzzz 0.0317 -0.0538 -0.0000 0.0122 -0.0000 -0.0092
|
||
22 N :fxxz 0.5770 -1.0575 -0.3437 0.1408 0.0005 -0.1357
|
||
23 N :fyyz 0.5770 -1.0575 0.3437 0.1408 -0.0005 -0.1357
|
||
24 N :fzzz 0.5574 -1.0903 0.0000 0.3135 -0.0000 -0.2366
|
||
25 N :g500 0.0075 0.0059 -0.0071 -0.0105 -0.0885 0.0569
|
||
26 N :g500 0.0150 0.0118 -0.0000 -0.0211 0.0000 0.1139
|
||
27 N :g500 -0.0154 -0.0187 -0.0022 0.0384 -0.0862 0.1008
|
||
28 N :g500 0.0075 0.0059 0.0071 -0.0105 0.0885 0.0569
|
||
29 N :g500 -0.0154 -0.0187 0.0022 0.0384 0.0862 0.1008
|
||
30 N :g500 -0.0211 -0.0327 -0.0000 0.0576 -0.0000 0.0500
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504
|
||
2 N :px 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914
|
||
3 N :px -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900
|
||
4 N :px 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463
|
||
5 N :dxz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581
|
||
6 N :dxz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703
|
||
7 N :dxz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147
|
||
8 N :fxxx 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699
|
||
9 N :fxyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699
|
||
10 N :fxzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697
|
||
11 N :fxxx 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738
|
||
12 N :fxyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738
|
||
13 N :fxzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315
|
||
14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789
|
||
15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789
|
||
16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.3098 0.1618 -0.0000 -4.1908
|
||
2 N :px -0.9055 -0.2144 -0.0000 0.6066
|
||
3 N :px 4.0439 0.6820 0.0000 5.3702
|
||
4 N :px -0.3461 -0.0930 -0.0000 0.8441
|
||
5 N :dxz -0.2631 0.2307 -0.0000 0.1097
|
||
6 N :dxz 1.8940 -0.7307 0.0000 -0.4618
|
||
7 N :dxz -0.4468 0.0307 -0.0000 0.0385
|
||
8 N :fxxx -0.0322 -0.0187 -0.0029 0.1410
|
||
9 N :fxyy -0.0322 -0.0187 0.0088 0.1410
|
||
10 N :fxzz -0.0523 0.0174 0.0000 0.1083
|
||
11 N :fxxx -0.6611 -0.0891 -0.0025 -0.5283
|
||
12 N :fxyy -0.6611 -0.0891 0.0075 -0.5283
|
||
13 N :fxzz -0.3711 -0.1513 -0.0000 -0.5046
|
||
14 N :g500 -0.1308 0.2361 -0.1436 0.0567
|
||
15 N :g500 -0.1308 0.2361 0.4309 0.0567
|
||
16 N :g500 -0.1157 -0.1261 -0.0000 0.0370
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504
|
||
2 N :py 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914
|
||
3 N :py -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900
|
||
4 N :py 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463
|
||
5 N :dyz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581
|
||
6 N :dyz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703
|
||
7 N :dyz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147
|
||
8 N :fxxy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699
|
||
9 N :fyyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699
|
||
10 N :fyzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697
|
||
11 N :fxxy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738
|
||
12 N :fyyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738
|
||
13 N :fyzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315
|
||
14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789
|
||
15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789
|
||
16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.3098 0.1618 -0.0000 -4.1908
|
||
2 N :py -0.9055 -0.2144 -0.0000 0.6066
|
||
3 N :py 4.0439 0.6820 0.0000 5.3702
|
||
4 N :py -0.3461 -0.0930 0.0000 0.8441
|
||
5 N :dyz -0.2631 0.2307 -0.0000 0.1097
|
||
6 N :dyz 1.8940 -0.7307 0.0000 -0.4618
|
||
7 N :dyz -0.4468 0.0307 -0.0000 0.0385
|
||
8 N :fxxy -0.0322 -0.0187 0.0088 0.1410
|
||
9 N :fyyy -0.0322 -0.0187 -0.0029 0.1410
|
||
10 N :fyzz -0.0523 0.0174 0.0000 0.1083
|
||
11 N :fxxy -0.6611 -0.0891 0.0075 -0.5283
|
||
12 N :fyyy -0.6611 -0.0891 -0.0025 -0.5283
|
||
13 N :fyzz -0.3711 -0.1513 -0.0000 -0.5046
|
||
14 N :g500 -0.1308 0.2361 0.4309 0.0567
|
||
15 N :g500 -0.1308 0.2361 -0.1436 0.0567
|
||
16 N :g500 -0.1157 -0.1261 -0.0000 0.0370
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1628 0.0303 -0.3674 -0.1796 0.0000 -0.0752 2.4219
|
||
2 N :dxy -0.7324 -0.1598 2.5712 0.7883 -0.0000 0.2218 -8.8380
|
||
3 N :dxy 0.7345 0.1192 -0.5810 -0.0643 0.0000 -0.0491 0.7034
|
||
4 N :fxyz -0.0001 -0.0735 -0.0011 0.0291 -0.0000 0.8208 0.0355
|
||
5 N :fxyz -0.0094 0.6874 0.0011 0.0464 0.0000 -0.3379 -0.0096
|
||
6 N :g500 0.0690 0.0142 -0.1771 -0.1588 0.2041 -0.0145 0.8813
|
||
7 N :g500 0.0690 0.0142 -0.1771 -0.1588 -0.2041 -0.0145 0.8813
|
||
8 N :g500 0.0684 0.0045 -0.1725 0.3682 0.0000 -0.0526 0.9151
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3806
|
||
2 N :dxy 14.2645
|
||
3 N :dxy -0.7727
|
||
6 N :g500 -1.5746
|
||
7 N :g500 -1.5746
|
||
8 N :g500 -1.6017
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7086 -0.0027 0.0105 0.0665 0.0726 0.0000 0.1757
|
||
2 N :s 0.0040 0.7147 -0.2761 0.1939 0.0950 0.0000 1.0293
|
||
3 N :s 0.0015 0.0156 -0.0850 -0.5358 -0.9049 0.0000 -1.4972
|
||
4 N :s -0.0052 0.0060 0.0333 -0.2296 -1.5794 -0.0000 1.0087
|
||
5 N :s -0.0027 -0.0264 -0.4879 1.9061 10.1130 0.0000 2.3597
|
||
6 N :pz -0.0084 0.1636 0.6432 -0.4817 0.1997 0.0000 0.6018
|
||
7 N :pz 0.0054 -0.0034 0.1138 0.3030 -0.4771 0.0000 0.5885
|
||
8 N :pz 0.0025 -0.0084 -0.5328 -1.4023 2.1342 0.0000 -2.5024
|
||
9 N :pz 0.0020 -0.0136 0.8371 1.1325 -3.9210 -0.0000 0.8361
|
||
10 N :dxx -0.0006 0.0023 -0.0039 -0.0171 -0.0339 0.0803 -0.0409
|
||
11 N :dyy -0.0006 0.0023 -0.0039 -0.0171 -0.0339 -0.0803 -0.0409
|
||
12 N :dzz -0.0008 0.0019 -0.0057 -0.0292 -0.0142 0.0000 -0.0732
|
||
13 N :dxx 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 -0.3563 -0.1633
|
||
14 N :dyy 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 0.3563 -0.1633
|
||
15 N :dzz 0.0029 -0.0059 0.0179 0.0033 -0.1567 0.0000 -0.0003
|
||
16 N :dxx 0.0005 0.0042 -0.0379 -0.3721 -0.9844 0.4400 -0.8541
|
||
17 N :dyy 0.0005 0.0042 -0.0379 -0.3721 -0.9844 -0.4400 -0.8541
|
||
18 N :dzz 0.0009 0.0011 -0.0845 -0.6121 -0.6515 -0.0000 -1.5827
|
||
19 N :fxxz -0.0002 0.0001 0.0046 0.0119 -0.0142 -0.0009 0.0242
|
||
20 N :fyyz -0.0002 0.0001 0.0046 0.0119 -0.0142 0.0009 0.0242
|
||
21 N :fzzz -0.0002 0.0001 0.0026 0.0082 -0.0092 -0.0000 0.0142
|
||
22 N :fxxz 0.0001 0.0002 0.0578 0.1467 -0.2087 0.0080 0.2975
|
||
23 N :fyyz 0.0001 0.0002 0.0578 0.1467 -0.2087 -0.0080 0.2975
|
||
24 N :fzzz -0.0001 0.0005 0.0652 0.1775 -0.2571 -0.0000 0.3668
|
||
25 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 0.0329 -0.0121
|
||
26 N :g500 -0.0003 0.0010 -0.0012 -0.0091 -0.0234 0.0000 -0.0242
|
||
27 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 0.0331 -0.0322
|
||
28 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 -0.0329 -0.0121
|
||
29 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 -0.0331 -0.0322
|
||
30 N :g500 -0.0003 0.0006 -0.0023 -0.0100 -0.0008 0.0000 -0.0250
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1578 0.0402 0.0000 0.2081 -0.3434
|
||
2 N :s 0.9535 0.2413 0.0000 0.4331 -0.8482
|
||
3 N :s -1.8149 -1.1757 0.0000 -2.3919 5.2984
|
||
4 N :s 0.0140 0.6190 -0.0000 3.7026 -6.9367
|
||
5 N :s 10.4794 0.7703 0.0000 -0.0764 -8.4219
|
||
6 N :pz -0.3632 -0.2484 0.0000 -0.4437 -0.0386
|
||
7 N :pz -0.5411 -4.2305 0.0000 0.8268 0.3946
|
||
8 N :pz 2.3158 17.3452 -0.0000 -3.9682 -1.8396
|
||
9 N :pz -3.3882 -0.0622 -0.0000 1.3124 2.1976
|
||
10 N :dxx -0.0729 -0.0010 0.1289 -0.0635 0.1616
|
||
11 N :dyy -0.0729 -0.0010 -0.1289 -0.0635 0.1616
|
||
12 N :dzz -0.0096 -0.0459 0.0000 -0.1144 0.1138
|
||
13 N :dxx -0.0443 -0.1574 -0.9450 -0.3721 0.1720
|
||
14 N :dyy -0.0443 -0.1574 0.9450 -0.3721 0.1720
|
||
15 N :dzz -0.3248 -0.0173 -0.0000 0.2264 0.8771
|
||
16 N :dxx -1.7272 -0.4728 0.2294 -0.4598 2.0706
|
||
17 N :dyy -1.7272 -0.4728 -0.2294 -0.4598 2.0706
|
||
18 N :dzz -0.4562 -2.1045 -0.0000 -1.2958 1.0043
|
||
19 N :fxxz -0.0195 -0.0891 -0.0209 0.0520 0.0224
|
||
20 N :fyyz -0.0195 -0.0891 0.0209 0.0520 0.0224
|
||
21 N :fzzz -0.0077 -0.0730 -0.0000 0.0343 0.0033
|
||
22 N :fxxz -0.2489 -1.6667 0.2390 0.6340 0.2509
|
||
23 N :fyyz -0.2489 -1.6667 -0.2390 0.6340 0.2509
|
||
24 N :fzzz -0.3409 -1.8747 0.0000 0.7926 0.4116
|
||
25 N :g500 -0.0246 -0.0042 0.0608 -0.0167 0.0574
|
||
26 N :g500 -0.0492 -0.0084 0.0000 -0.0334 0.1148
|
||
27 N :g500 -0.0359 -0.0218 0.0670 -0.0483 0.1084
|
||
28 N :g500 -0.0246 -0.0042 -0.0608 -0.0167 0.0574
|
||
29 N :g500 -0.0359 -0.0218 -0.0670 -0.0483 0.1084
|
||
30 N :g500 0.0000 -0.0076 0.0000 -0.0462 0.0265
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160
|
||
2 N :px 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613
|
||
3 N :px -0.2405 -3.9578 3.6504 10.4170 0.0000 -4.3706 10.1195
|
||
4 N :px 0.2229 1.8525 -1.0651 -0.9629 -0.0000 0.7981 -0.9067
|
||
5 N :dxz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823
|
||
6 N :dxz 0.0074 0.0487 -0.6026 0.2985 0.0000 1.7805 0.7417
|
||
7 N :dxz 0.0117 -0.0300 1.1865 -0.6191 -0.0000 -0.8656 -0.5151
|
||
8 N :fxxx 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787
|
||
9 N :fxyy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787
|
||
10 N :fxzz 0.0012 0.0228 -0.0177 -0.0581 -0.0000 0.0309 -0.0830
|
||
11 N :fxxx 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168
|
||
12 N :fxyy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168
|
||
13 N :fxzz 0.0241 0.4225 -0.4082 -1.1612 -0.0000 0.6061 -1.3474
|
||
14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336
|
||
15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336
|
||
16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 -0.0000 -0.1006 -0.0417
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.1031 0.0000 0.8571
|
||
2 N :px -0.7269 0.0000 -0.1772
|
||
3 N :px 2.7840 -0.0000 -0.9458
|
||
4 N :px 0.1395 0.0000 -0.3058
|
||
5 N :dxz -0.0583 -0.0000 0.5634
|
||
6 N :dxz 0.3407 0.0000 -2.2018
|
||
7 N :dxz -1.0761 -0.0000 0.4199
|
||
8 N :fxxx 0.0014 0.0060 0.0226
|
||
9 N :fxyy 0.0014 -0.0181 0.0226
|
||
10 N :fxzz -0.0629 0.0000 -0.1925
|
||
11 N :fxxx -0.4491 0.0008 0.0813
|
||
12 N :fxyy -0.4491 -0.0024 0.0813
|
||
13 N :fxzz 0.4415 0.0000 0.0127
|
||
14 N :g500 -0.0274 -0.1449 0.0722
|
||
15 N :g500 -0.0274 0.4346 0.0722
|
||
16 N :g500 -0.0037 -0.0000 0.4242
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160
|
||
2 N :py 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613
|
||
3 N :py -0.2405 -3.9578 3.6504 10.4170 -0.0000 -4.3706 10.1195
|
||
4 N :py 0.2229 1.8525 -1.0651 -0.9629 0.0000 0.7981 -0.9067
|
||
5 N :dyz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823
|
||
6 N :dyz 0.0074 0.0487 -0.6026 0.2985 -0.0000 1.7805 0.7417
|
||
7 N :dyz 0.0117 -0.0300 1.1865 -0.6191 0.0000 -0.8656 -0.5151
|
||
8 N :fxxy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787
|
||
9 N :fyyy 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787
|
||
10 N :fyzz 0.0012 0.0228 -0.0177 -0.0581 0.0000 0.0309 -0.0830
|
||
11 N :fxxy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168
|
||
12 N :fyyy 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168
|
||
13 N :fyzz 0.0241 0.4225 -0.4082 -1.1612 0.0000 0.6061 -1.3474
|
||
14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336
|
||
15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336
|
||
16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 0.0000 -0.1006 -0.0417
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.1031 -0.0000 0.8571
|
||
2 N :py -0.7269 0.0000 -0.1772
|
||
3 N :py 2.7840 0.0000 -0.9458
|
||
4 N :py 0.1395 0.0000 -0.3058
|
||
5 N :dyz -0.0583 -0.0000 0.5634
|
||
6 N :dyz 0.3407 0.0000 -2.2018
|
||
7 N :dyz -1.0761 -0.0000 0.4199
|
||
8 N :fxxy 0.0014 -0.0181 0.0226
|
||
9 N :fyyy 0.0014 0.0060 0.0226
|
||
10 N :fyzz -0.0629 -0.0000 -0.1925
|
||
11 N :fxxy -0.4491 -0.0024 0.0813
|
||
12 N :fyyy -0.4491 0.0008 0.0813
|
||
13 N :fyzz 0.4415 -0.0000 0.0127
|
||
14 N :g500 -0.0274 0.4346 0.0722
|
||
15 N :g500 -0.0274 -0.1449 0.0722
|
||
16 N :g500 -0.0037 -0.0000 0.4242
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1606 0.2578 -0.1962 0.0000 0.1564 0.7244 1.8535
|
||
2 N :dxy -0.7127 -1.8899 1.4623 -0.0000 -0.7180 -2.4057 -5.7927
|
||
3 N :dxy 0.8800 0.4588 -0.5795 0.0000 0.1044 0.1616 0.6631
|
||
4 N :fxyz -0.0018 -0.0418 -0.0582 -0.0000 -0.1358 -0.7893 0.2967
|
||
5 N :fxyz 0.0160 0.4781 0.6834 0.0000 -0.0332 0.4507 -0.1939
|
||
6 N :g500 0.0658 0.1216 -0.0931 0.2042 -0.0035 0.2535 0.5445
|
||
7 N :g500 0.0658 0.1216 -0.0931 -0.2042 -0.0035 0.2535 0.5445
|
||
8 N :g500 0.0661 0.1340 -0.0791 0.0000 0.5386 0.1318 0.5669
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.9823
|
||
2 N :dxy 16.5531
|
||
3 N :dxy -1.0953
|
||
4 N :fxyz -0.0318
|
||
5 N :fxyz 0.0343
|
||
6 N :g500 -1.8056
|
||
7 N :g500 -1.8056
|
||
8 N :g500 -1.7804
|
||
|
||
Total CPU time used in SIRIUS : 0.60 seconds
|
||
Total wall time used in SIRIUS : 0.34 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:55:45 2020
|
||
Host name : nazare121
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3047679962702006
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3001242085620817
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3501383067511057
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3690336458154064
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3697994681549517
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3700276101833140
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3700077337581007
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3700274839406887
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3700344231811954
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3700315944052761
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3700323225486386
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3700319691116363
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3700319848926341
|
||
Iter. 13: Coupled cluster CC2 energy : -109.3700319816039581
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.370031981604
|
||
Final 2-norm of the CC vector function: 1.26821584D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
|
||
Total MP2 energy: -109.3047679963
|
||
|
||
Total CC2 energy: -109.3700319816
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.5420086267 14.7488049849
|
||
2 0.5773737336 15.7111384990
|
||
3 0.6151386659 16.7387745791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.828023354953217
|
||
@@ 1 2 -108.792658247955799
|
||
@@ 1 3 -108.754893315745662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7479 %
|
||
|
||
Double Excitation Contribution : 9.2521 %
|
||
|
||
||T1||/||T2|| : 3.1318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.922275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | -0.076445 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | -0.076446 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.079832 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117044 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.190523
|
||
|
||
Printed all double excitations greater than 0.060835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8414 %
|
||
|
||
Double Excitation Contribution : 19.1586 %
|
||
|
||
||T1||/||T2|| : 2.0542
|
||
|
||
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 | 140 | | 0.863396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | 0.094067 |
|
||
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.109564 |
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.129368 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.197737 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.129370 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.197728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9370
|
||
|
||
Printed all single excitations greater than 0.179824
|
||
|
||
Printed all double excitations greater than 0.087541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7943 %
|
||
|
||
Double Excitation Contribution : 31.2057 %
|
||
|
||
||T1||/||T2|| : 1.4848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.177591 |
|
||
| 2 2 | 1 1 | 82 | | 0.524917 |
|
||
| 3 3 | 1 1 | 97 | | 0.524908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.223469 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.379777 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.223481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9092
|
||
|
||
Printed all single excitations greater than 0.165885
|
||
|
||
Printed all double excitations greater than 0.111724
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5168417844 14.0639803700
|
||
2 0.5437872838 14.7972047079
|
||
3 0.6199063778 16.8685106194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.853190197244302
|
||
@@ 1 2 -108.826244697808121
|
||
@@ 1 3 -108.750125603846215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8096 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4412 % / 2.7491 %
|
||
|
||
||T1||/||T2|| : 4.7817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.769597 |
|
||
| 5 5 | 1 2 | 140 | | -0.566866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.048028 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.065971 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.048028 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.065971 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.047395 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.047395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.195765
|
||
|
||
|
||
Printed all double excitations greater than 0.040941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5942 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6576 % / 2.7482 %
|
||
|
||
||T1||/||T2|| : 4.6581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.602995 |
|
||
| 5 5 | 1 2 | 140 | | 0.705862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.051681 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.051723 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.055912 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.051681 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.051723 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.055912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
|
||
Printed all double excitations greater than 0.041980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3212 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2904 % / 1.3884 %
|
||
|
||
||T1||/||T2|| : 3.7380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.649378 |
|
||
| 3 3 | 1 1 | 97 | | 0.649378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.207201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
|
||
Printed all single excitations greater than 0.193206
|
||
|
||
|
||
Printed all double excitations greater than 0.051687
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4454161625 12.1203903323
|
||
2 0.5788835211 15.7522219056
|
||
3 0.6307101686 17.1624967242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.924615819059852
|
||
@@ 2 2 -108.791148460500423
|
||
@@ 2 3 -108.739321812956376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.8595 %
|
||
|
||
Double Excitation Contribution : 25.1405 %
|
||
|
||
||T1||/||T2|| : 1.7256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.192614 |
|
||
| 6 5 | 1 2 | 97 | | 0.823109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.128528 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.177980 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.275878 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.229030 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.134464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.173043
|
||
|
||
Printed all double excitations greater than 0.100281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3989 %
|
||
|
||
Double Excitation Contribution : 5.6011 %
|
||
|
||
||T1||/||T2|| : 4.1053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.966231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069793 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050667 |
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.056245 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.093098 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.087403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194318
|
||
|
||
Printed all double excitations greater than 0.047333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6000 %
|
||
|
||
Double Excitation Contribution : 9.4000 %
|
||
|
||
||T1||/||T2|| : 3.1046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.879140 |
|
||
| 6 5 | 1 2 | 97 | | 0.320281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.088947 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.074740 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.074460 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.066068 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.100966 |
|
||
| 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.062984 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.090144 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.190368
|
||
|
||
Printed all double excitations greater than 0.061319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3977288339 10.8227521102
|
||
2 0.5626754220 15.3111770941
|
||
3 0.6180273113 16.8173786189
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.972303147718762
|
||
@@ 2 2 -108.807356559585088
|
||
@@ 2 3 -108.752004670343808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0835 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4911 % / 4.4254 %
|
||
|
||
||T1||/||T2|| : 3.9877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.951464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.061150 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | -0.049738 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.086605 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.083718 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.105568 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.072230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.193993
|
||
|
||
|
||
Printed all double excitations greater than 0.048648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5716 % / 1.2098 %
|
||
|
||
||T1||/||T2|| : 7.4253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.968068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.026735 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.038362 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.038323 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.041117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198211
|
||
|
||
|
||
Printed all double excitations greater than 0.026694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5789 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2661 % / 3.1550 %
|
||
|
||
||T1||/||T2|| : 4.6496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.916048 |
|
||
| 6 5 | 1 2 | 97 | | 0.221544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.043615 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.089119 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.061695 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.062108 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.051027 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044022 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.046651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.195529
|
||
|
||
|
||
Printed all double excitations greater than 0.042053
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4454161625 12.1203903323
|
||
2 0.5788835211 15.7522219056
|
||
3 0.6307101686 17.1624967242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.924615819059866
|
||
@@ 3 2 -108.791148460500423
|
||
@@ 3 3 -108.739321812956561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.8595 %
|
||
|
||
Double Excitation Contribution : 25.1405 %
|
||
|
||
||T1||/||T2|| : 1.7256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.192614 |
|
||
| 7 5 | 1 2 | 97 | | 0.823109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.128528 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.229030 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.134464 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.275878 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.177980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.173043
|
||
|
||
Printed all double excitations greater than 0.100281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3989 %
|
||
|
||
Double Excitation Contribution : 5.6011 %
|
||
|
||
||T1||/||T2|| : 4.1053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.966231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050667 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069793 |
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.056245 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.087403 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.093098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194318
|
||
|
||
Printed all double excitations greater than 0.047333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6000 %
|
||
|
||
Double Excitation Contribution : 9.4000 %
|
||
|
||
||T1||/||T2|| : 3.1046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.879140 |
|
||
| 7 5 | 1 2 | 97 | | 0.320281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.100966 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.066068 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.074460 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.074740 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.088947 |
|
||
| 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.062984 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086585 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.090144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.190368
|
||
|
||
Printed all double excitations greater than 0.061319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3977288339 10.8227521102
|
||
2 0.5626754220 15.3111770941
|
||
3 0.6180273113 16.8173786189
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.972303147718776
|
||
@@ 3 2 -108.807356559585088
|
||
@@ 3 3 -108.752004670343979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0835 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4911 % / 4.4254 %
|
||
|
||
||T1||/||T2|| : 3.9877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.951464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.061150 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.105568 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.072230 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.086605 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049738 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.083718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.193993
|
||
|
||
|
||
Printed all double excitations greater than 0.048648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5716 % / 1.2098 %
|
||
|
||
||T1||/||T2|| : 7.4253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.968068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.026735 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.041117 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.038362 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.038323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198211
|
||
|
||
|
||
Printed all double excitations greater than 0.026694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5789 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2661 % / 3.1550 %
|
||
|
||
||T1||/||T2|| : 4.6496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.916048 |
|
||
| 7 5 | 1 2 | 97 | | 0.221544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.051027 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.062108 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.089119 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.043615 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.046651 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044022 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.061695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.195529
|
||
|
||
|
||
Printed all double excitations greater than 0.042053
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6237372315 16.9727534515
|
||
2 0.6319358562 17.1958493800
|
||
3 0.8146252428 22.1670804688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.746294750138560
|
||
@@ 4 2 -108.738096125371541
|
||
@@ 4 3 -108.555406738811413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.9590 %
|
||
|
||
Double Excitation Contribution : 30.0410 %
|
||
|
||
||T1||/||T2|| : 1.5260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.579063 |
|
||
| 3 2 | 1 1 | 25 | | 0.579069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.262012 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.225379 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.262010 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.225377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.167283
|
||
|
||
Printed all double excitations greater than 0.109619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.5437 %
|
||
|
||
Double Excitation Contribution : 28.4563 %
|
||
|
||
||T1||/||T2|| : 1.5856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.585928 |
|
||
| 3 2 | 1 1 | 25 | | -0.585943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.237365 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.237364 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.237358 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.237359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.169167
|
||
|
||
Printed all double excitations greater than 0.106689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0293 %
|
||
|
||
Double Excitation Contribution : 99.9707 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011705 |
|
||
| 3 2 | 5 1 | 29 | | -0.011706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499928 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499932 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499929 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003421
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6273454454 17.0709379472
|
||
2 0.6311422677 17.1742547387
|
||
3 0.8151324892 22.1808833465
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.742686536203308
|
||
@@ 4 2 -108.738889713860857
|
||
@@ 4 3 -108.554899492372243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6996 % / 7.5250 %
|
||
|
||
||T1||/||T2|| : 3.3405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.663818 |
|
||
| 3 2 | 1 1 | 25 | | -0.663847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.130714 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.109249 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.130707 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.109243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.191599
|
||
|
||
|
||
Printed all double excitations greater than 0.057357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7128 % / 9.1177 %
|
||
|
||
||T1||/||T2|| : 3.0286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.657803 |
|
||
| 3 2 | 1 1 | 25 | | -0.657777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.154380 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.110987 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.154385 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.110991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.189915
|
||
|
||
|
||
Printed all double excitations greater than 0.062707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 99.3385 %
|
||
|
||
||T1||/||T2|| : 0.0814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.042950 |
|
||
| 2 3 | 2 1 | 41 | | -0.035804 |
|
||
| 3 2 | 1 1 | 25 | | -0.042909 |
|
||
| 3 2 | 2 1 | 26 | | -0.035773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.408547 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.573989 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.408741 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.574334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.016228
|
||
|
||
|
||
Printed all double excitations greater than 0.199341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2885291549 7.8512776889
|
||
2 0.3418753683 9.3029019994
|
||
3 0.4617287169 12.5642775160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.081502826735957
|
||
@@ 5 2 -109.028156613280032
|
||
@@ 5 3 -108.908303264714974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4998 %
|
||
|
||
Double Excitation Contribution : 3.5002 %
|
||
|
||
||T1||/||T2|| : 5.2507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.690139 |
|
||
| 7 3 | 1 1 | 101 | | -0.690139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.040522 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.040522 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049030 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.049030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3087 %
|
||
|
||
Double Excitation Contribution : 4.6913 %
|
||
|
||
||T1||/||T2|| : 4.5073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.656441 |
|
||
| 6 2 | 1 1 | 85 | | -0.489404 |
|
||
| 7 3 | 1 1 | 101 | | -0.489404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.062321 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070725 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.195252
|
||
|
||
Printed all double excitations greater than 0.043319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8394 %
|
||
|
||
Double Excitation Contribution : 7.1606 %
|
||
|
||
||T1||/||T2|| : 3.6008
|
||
|
||
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 | 29 | | 0.219390 |
|
||
| 5 1 | 1 3 | 57 | | 0.851505 |
|
||
| 6 2 | 1 1 | 85 | | 0.238468 |
|
||
| 7 3 | 1 1 | 101 | | 0.238468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.099982 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.065065 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.110939 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.110939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.192706
|
||
|
||
Printed all double excitations greater than 0.053518
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1649712678 4.4890965516
|
||
2 0.2139577112 5.8220854846
|
||
3 0.3319718686 9.0334140640
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.205060713808820
|
||
@@ 5 2 -109.156074270387947
|
||
@@ 5 3 -109.038060112982194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2776 % / 0.5111 %
|
||
|
||
||T1||/||T2|| : 11.2157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.688440 |
|
||
| 7 3 | 1 1 | 101 | | 0.688440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004048 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009546 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006364 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004509 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004718 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007860 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.006165 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009546 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007860 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006364 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004509 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004718 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006165 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004048 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007757 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009333 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014818 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007505 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008407 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004927 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004522 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.017236 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004927 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004522 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004395 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004279 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.014749 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.014818 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011324 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007505 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009281 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008407 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.017236 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007757 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009333 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008125 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005853 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003683 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003683 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009287 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004987 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006215 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009287 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006215 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003776 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006320 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008049 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006282 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004581 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008935 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008608 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006245 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004786 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009513 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005430 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003987 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.007032 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003866 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009513 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005430 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003987 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009287 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006215 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009287 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004987 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006215 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003776 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006320 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009513 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005430 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003987 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008935 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008608 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006245 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006282 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004581 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004786 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.007032 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003866 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003987 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008049 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009513 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005430 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.014749 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011324 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009281 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008125 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005853 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004395 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.003552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 0.6225 %
|
||
|
||
||T1||/||T2|| : 10.9051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.696026 |
|
||
| 7 3 | 1 1 | 101 | | 0.696026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003795 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.009986 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007034 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004615 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005136 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.008206 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.006442 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009986 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.008206 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007034 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004615 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005136 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006442 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003795 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.008214 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.009542 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.016794 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013268 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.010239 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009756 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006896 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004201 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005168 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005224 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.018032 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004201 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005168 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005224 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.014528 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.016794 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008609 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013268 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.008404 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.010239 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.018032 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.008214 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009542 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009756 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006896 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009131 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005275 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006184 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005873 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008812 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.005989 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004870 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009026 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.009179 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.006250 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004552 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009249 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005367 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.003974 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009131 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005275 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006184 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005873 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.009026 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.009179 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006250 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005989 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004870 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004552 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003974 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008812 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009249 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005367 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005155 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004352 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003883 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004147 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005218 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004496 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005155 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004352 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.014528 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003883 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008609 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008404 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004147 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005218 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.003653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5105 % / 1.0430 %
|
||
|
||
||T1||/||T2|| : 7.9605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.943263 |
|
||
| 5 1 | 2 3 | 58 | | -0.252191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043598 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043598 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035895 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024928
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2473797307 6.7315448990
|
||
2 0.4127486530 11.2314621803
|
||
3 0.6384835931 17.3740223640
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.122652250862956
|
||
@@ 6 2 -108.957283328554013
|
||
@@ 6 3 -108.731548388488250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2769 %
|
||
|
||
Double Excitation Contribution : 6.7231 %
|
||
|
||
||T1||/||T2|| : 3.7248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.951619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.085669 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.107739 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.129250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.193160
|
||
|
||
Printed all double excitations greater than 0.051858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8608 %
|
||
|
||
Double Excitation Contribution : 3.1392 %
|
||
|
||
||T1||/||T2|| : 5.5548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.954437 |
|
||
| 5 2 | 2 1 | 50 | | -0.207003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.035615 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.039044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196836
|
||
|
||
Printed all double excitations greater than 0.035435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5332 %
|
||
|
||
Double Excitation Contribution : 14.4668 %
|
||
|
||
||T1||/||T2|| : 2.4315
|
||
|
||
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 | 50 | | 0.668844 |
|
||
| 6 1 | 1 2 | 17 | | 0.573421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.077064 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.086901 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.146777 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.098860 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.205646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.184968
|
||
|
||
Printed all double excitations greater than 0.076070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2137133397 5.8154357980
|
||
2 0.3707319972 10.0881308148
|
||
3 0.6308233600 17.1655768177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.156318641881029
|
||
@@ 6 2 -108.999299984400167
|
||
@@ 6 3 -108.739208621598095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5799 % / 1.2876 %
|
||
|
||
||T1||/||T2|| : 7.2491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.972845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.032771 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.030415 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052383 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041056 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198124
|
||
|
||
|
||
Printed all double excitations greater than 0.027331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2170 % / 0.6803 %
|
||
|
||
||T1||/||T2|| : 10.5094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.954110 |
|
||
| 5 2 | 2 1 | 50 | | -0.234442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004787 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.016266 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004326 |
|
||
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.005734 |
|
||
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.007632 |
|
||
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.013391 |
|
||
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | 0.008126 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.007220 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012321 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005291 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007769 |
|
||
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004198 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007867 |
|
||
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005306 |
|
||
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.005198 |
|
||
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004358 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007867 |
|
||
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004358 |
|
||
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.005927 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009396 |
|
||
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.006035 |
|
||
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004299 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004785 |
|
||
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004254 |
|
||
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005376 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007374 |
|
||
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004300 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.007157 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.006936 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.008782 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.010498 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.015909 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.016364 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.009904 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.012096 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004034 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.011707 |
|
||
| 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.003895 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006313 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007851 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.006691 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.009373 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.015987 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.010210 |
|
||
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.003890 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.017108 |
|
||
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004257 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004314 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004336 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004225 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005368 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.005939 |
|
||
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004416 |
|
||
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004045 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004461 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004285 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010419 |
|
||
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004440 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005059 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007858 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006740 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004532 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005220 |
|
||
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.005578 |
|
||
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.004106 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004588 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004143 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004130 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.013761 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004270 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.003883 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004834 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.005537 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004823 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004238 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004605 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.003938 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006290 |
|
||
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003878 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008313 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004809 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007476 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005147 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.008323 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.010712 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004220 |
|
||
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.008762 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005482 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006204 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005482 |
|
||
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004611 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007208 |
|
||
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004179 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004834 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004771 |
|
||
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004049 |
|
||
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004077 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005857 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004922 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.009270 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004434 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004342 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007436 |
|
||
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004541 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.007307 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.003789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8924 % / 3.5962 %
|
||
|
||
||T1||/||T2|| : 4.6129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.901185 |
|
||
| 6 1 | 2 3 | 34 | | 0.212480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.063886 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.110993 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.064333 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.062172 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.044106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
|
||
Printed all single excitations greater than 0.195460
|
||
|
||
|
||
Printed all double excitations greater than 0.042373
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2473797307 6.7315448990
|
||
2 0.4127486530 11.2314621803
|
||
3 0.6384835931 17.3740223640
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.122652250862956
|
||
@@ 7 2 -108.957283328554013
|
||
@@ 7 3 -108.731548388488250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2769 %
|
||
|
||
Double Excitation Contribution : 6.7231 %
|
||
|
||
||T1||/||T2|| : 3.7248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.951619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.085669 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.129250 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.107739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.193160
|
||
|
||
Printed all double excitations greater than 0.051858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8608 %
|
||
|
||
Double Excitation Contribution : 3.1392 %
|
||
|
||
||T1||/||T2|| : 5.5548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.954437 |
|
||
| 5 3 | 2 1 | 58 | | -0.207003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.035615 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.039044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196836
|
||
|
||
Printed all double excitations greater than 0.035435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5332 %
|
||
|
||
Double Excitation Contribution : 14.4668 %
|
||
|
||
||T1||/||T2|| : 2.4315
|
||
|
||
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 | 58 | | 0.668844 |
|
||
| 7 1 | 1 2 | 17 | | 0.573421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.077064 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.098860 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.205646 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.086901 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.146777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.184968
|
||
|
||
Printed all double excitations greater than 0.076070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2137133397 5.8154357980
|
||
2 0.3707319972 10.0881308148
|
||
3 0.6308233600 17.1655768177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.156318641881029
|
||
@@ 7 2 -108.999299984400167
|
||
@@ 7 3 -108.739208621598124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5799 % / 1.2876 %
|
||
|
||
||T1||/||T2|| : 7.2491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.972845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.032771 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.030415 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041056 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041166 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198124
|
||
|
||
|
||
Printed all double excitations greater than 0.027331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2170 % / 0.6803 %
|
||
|
||
||T1||/||T2|| : 10.5094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.954110 |
|
||
| 5 3 | 2 1 | 58 | | -0.234442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004787 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.016266 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004326 |
|
||
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.005734 |
|
||
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.007632 |
|
||
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.013391 |
|
||
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | 0.008126 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.007220 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012321 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005291 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007769 |
|
||
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004198 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007867 |
|
||
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004358 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007867 |
|
||
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005306 |
|
||
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.005198 |
|
||
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004358 |
|
||
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.005927 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009396 |
|
||
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.006035 |
|
||
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004299 |
|
||
| 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004225 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.005939 |
|
||
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004416 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006313 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.006691 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.009373 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.015987 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.010210 |
|
||
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.003890 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.017108 |
|
||
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004257 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007851 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004314 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.006936 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.010498 |
|
||
| 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.003895 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.016364 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.012096 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.007307 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.011707 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004785 |
|
||
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004254 |
|
||
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005376 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007374 |
|
||
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004300 |
|
||
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004045 |
|
||
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004611 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004834 |
|
||
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004771 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004461 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004285 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010419 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.013761 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005482 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004270 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.003883 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004834 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.005537 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004823 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004238 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004605 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.003938 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006740 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004532 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005220 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.005578 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007208 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008313 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004179 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004809 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006290 |
|
||
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003878 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007476 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005147 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.008323 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.010712 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004220 |
|
||
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.008762 |
|
||
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.004106 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004049 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004588 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005482 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006204 |
|
||
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004440 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005059 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007858 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004143 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004130 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003870 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005857 |
|
||
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004336 |
|
||
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005368 |
|
||
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004541 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004922 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.009270 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004434 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004342 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007436 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.007157 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004077 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.008782 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.015909 |
|
||
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.009904 |
|
||
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.003789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8924 % / 3.5962 %
|
||
|
||
||T1||/||T2|| : 4.6129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.901185 |
|
||
| 7 1 | 2 3 | 34 | | 0.212480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.063886 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.064333 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.062172 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.110993 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.044106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
|
||
Printed all single excitations greater than 0.195460
|
||
|
||
|
||
Printed all double excitations greater than 0.042373
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2571120272 6.9963741577
|
||
2 0.2885292867 7.8512812763
|
||
3 0.7508670414 20.4321315532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.112919954383926
|
||
@@ 8 2 -109.081502694900891
|
||
@@ 8 3 -108.619164940238363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0883 %
|
||
|
||
Double Excitation Contribution : 2.9117 %
|
||
|
||
||T1||/||T2|| : 5.7745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.690954 |
|
||
| 7 2 | 1 1 | 25 | | -0.690954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.037809 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.037809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197067
|
||
|
||
Printed all double excitations greater than 0.034127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4999 %
|
||
|
||
Double Excitation Contribution : 3.5001 %
|
||
|
||
||T1||/||T2|| : 5.2508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.690139 |
|
||
| 7 2 | 1 1 | 25 | | 0.690139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.039446 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.039447 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049029 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196469
|
||
|
||
Printed all double excitations greater than 0.037417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7264 %
|
||
|
||
Double Excitation Contribution : 8.2736 %
|
||
|
||
||T1||/||T2|| : 3.3297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.669453 |
|
||
| 7 2 | 2 1 | 26 | | 0.669347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.087399 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.100611 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.100611 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.087404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.191548
|
||
|
||
Printed all double excitations greater than 0.057528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2139561076 5.8220418478
|
||
2 0.2538889076 6.9086686124
|
||
3 0.7487693374 20.3750501245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.156075874009986
|
||
@@ 8 2 -109.116143073964935
|
||
@@ 8 3 -108.621262644208770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 0.6225 %
|
||
|
||
||T1||/||T2|| : 10.9055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.696039 |
|
||
| 7 2 | 1 1 | 25 | | 0.696014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.018872 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.018868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 0.8345 %
|
||
|
||
||T1||/||T2|| : 9.5435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.697253 |
|
||
| 7 2 | 1 1 | 25 | | -0.697251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022082 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022087 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.024292 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.024292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198911
|
||
|
||
|
||
Printed all double excitations greater than 0.020843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5405 % / 1.8080 %
|
||
|
||
||T1||/||T2|| : 6.4484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.687664 |
|
||
| 7 2 | 2 1 | 26 | | 0.687816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.039208 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.045765 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.045792 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.039184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197638
|
||
|
||
|
||
Printed all double excitations greater than 0.030649
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3700319816039581
|
||
Iter. 1: Coupled cluster CCSD energy : -108.9470631682623463
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1372693162441010
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1427610876144882
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1523764632895990
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1571471349688807
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1590417943619968
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1595111914520544
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1597383259425555
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1597826168727039
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1597497342698375
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1597680250629878
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1597655961874267
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1597660391409335
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1597661833590394
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1597666331459351
|
||
Iter. 16: Coupled cluster CCSD energy : -109.1597668283845195
|
||
Iter. 17: Coupled cluster CCSD energy : -109.1597668755676267
|
||
Iter. 18: Coupled cluster CCSD energy : -109.1597668423961522
|
||
Iter. 19: Coupled cluster CCSD energy : -109.1597668601194755
|
||
Iter. 20: Coupled cluster CCSD energy : -109.1597668651179163
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.159766865118
|
||
Final 2-norm of the CC vector function: 2.05228073D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
|
||
Total RSTAR energy: -109.3700319816
|
||
|
||
Total CCSD energy: -109.1597668651
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2412229770 6.5640111081
|
||
2 0.3042167381 8.2781585424
|
||
3 0.3694380743 10.0529213810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.918543888093623
|
||
@@ 1 2 -108.855550127058024
|
||
@@ 1 3 -108.790328790837307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1936 %
|
||
|
||
Double Excitation Contribution : 98.8064 %
|
||
|
||
||T1||/||T2|| : 0.1099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.065478 |
|
||
| 2 2 | 2 1 | 83 | | 0.026622 |
|
||
| 3 3 | 1 1 | 97 | | -0.065477 |
|
||
| 3 3 | 2 1 | 98 | | 0.026622 |
|
||
| 5 5 | 1 2 | 140 | | -0.024589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.396564 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.396564 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.731504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9275
|
||
|
||
Printed all single excitations greater than 0.021851
|
||
|
||
Printed all double excitations greater than 0.198803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0388 %
|
||
|
||
Double Excitation Contribution : 99.9612 %
|
||
|
||
||T1||/||T2|| : 0.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | 0.013318 |
|
||
| 2 2 | 11 1 | 92 | | 0.004044 |
|
||
| 3 3 | 5 1 | 101 | | 0.013318 |
|
||
| 3 3 | 11 1 | 107 | | 0.004044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282290 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564580 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282291 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282291 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564580 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.003942
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1300 %
|
||
|
||
Double Excitation Contribution : 91.8700 %
|
||
|
||
||T1||/||T2|| : 0.2975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.183488 |
|
||
| 2 2 | 2 1 | 83 | | 0.064249 |
|
||
| 3 3 | 1 1 | 97 | | 0.183488 |
|
||
| 3 3 | 2 1 | 98 | | -0.064248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.200284 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.200285 |
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.599337 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.599339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
Printed all single excitations greater than 0.057026
|
||
|
||
Printed all double excitations greater than 0.191698
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4254098789 11.5759916610
|
||
2 0.4316245283 11.7451008734
|
||
3 0.5176842200 14.0869042096
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.734356986234246
|
||
@@ 1 2 -108.728142336840250
|
||
@@ 1 3 -108.642082645127189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.3460 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9171 % / 75.7370 %
|
||
|
||
||T1||/||T2|| : 0.3924
|
||
|
||
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 | 140 | | -0.337600 |
|
||
| 5 5 | 2 2 | 141 | | 0.086164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.296016 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.561035 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.561035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9157
|
||
|
||
|
||
Printed all single excitations greater than 0.073064
|
||
|
||
|
||
Printed all double excitations greater than 0.186176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6721 %
|
||
|
||
Double Excitation Contribution (+/-): 51.1878 % / 47.1401 %
|
||
|
||
||T1||/||T2|| : 0.1304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.079630 |
|
||
| 1 1 | 2 3 | 56 | | 0.037343 |
|
||
| 1 1 | 6 3 | 60 | | 0.026258 |
|
||
| 2 2 | 1 1 | 82 | | -0.053436 |
|
||
| 3 3 | 1 1 | 97 | | -0.053436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.217144 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.261585 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.217144 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.261585 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.632181 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.373388 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.373388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.025862
|
||
|
||
|
||
Printed all double excitations greater than 0.198321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5607 % / 1.9647 %
|
||
|
||
||T1||/||T2|| : 6.2128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.848751 |
|
||
| 5 5 | 1 2 | 140 | | -0.421814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.043625 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.043625 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.053627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.197458
|
||
|
||
|
||
Printed all double excitations greater than 0.031783
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3449348789 9.3861555185
|
||
2 0.4378496497 11.9144950447
|
||
3 0.4647005077 12.6451440573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.814831986169295
|
||
@@ 2 2 -108.721917215397809
|
||
@@ 2 3 -108.695066357427848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9605 %
|
||
|
||
Double Excitation Contribution : 82.0395 %
|
||
|
||
||T1||/||T2|| : 0.4679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.104066 |
|
||
| 6 5 | 1 2 | 97 | | 0.400129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.677176 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.188404 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.515175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.084760
|
||
|
||
Printed all double excitations greater than 0.181151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7804 %
|
||
|
||
Double Excitation Contribution : 90.2196 %
|
||
|
||
||T1||/||T2|| : 0.3293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.080693 |
|
||
| 6 5 | 1 2 | 97 | | -0.290097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.300644 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.781425 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.326034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.062547
|
||
|
||
Printed all double excitations greater than 0.189968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.4733 %
|
||
|
||
Double Excitation Contribution : 62.5267 %
|
||
|
||
||T1||/||T2|| : 0.7742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.594052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.165824 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.515791 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.202954 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.166394 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.160686 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.363273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.122431
|
||
|
||
Printed all double excitations greater than 0.158148
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3106646319 8.4536146585
|
||
2 0.3553930203 9.6707360217
|
||
3 0.3985089853 10.8439811115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.849102233240515
|
||
@@ 2 2 -108.804373844790277
|
||
@@ 2 3 -108.761257879768579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5233 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2181 % / 92.2585 %
|
||
|
||
||T1||/||T2|| : 0.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.135471 |
|
||
| 2 1 | 2 3 | 32 | | 0.049025 |
|
||
| 2 1 | 3 3 | 33 | | 0.042693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619726 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.217006 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.660406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
|
||
Printed all single excitations greater than 0.031770
|
||
|
||
|
||
Printed all double excitations greater than 0.197461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9773 %
|
||
|
||
Double Excitation Contribution (+/-): 10.3873 % / 23.6354 %
|
||
|
||
||T1||/||T2|| : 1.3926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.797330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.185177 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.313575 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.360438 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.212298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.162453
|
||
|
||
|
||
Printed all double excitations greater than 0.116658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7061 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4108 % / 11.8831 %
|
||
|
||
||T1||/||T2|| : 1.8670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.863561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.310945 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.217094 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.150933 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.119237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.176302
|
||
|
||
|
||
Printed all double excitations greater than 0.094433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3449348789 9.3861555185
|
||
2 0.4378496497 11.9144950447
|
||
3 0.4647005077 12.6451440573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.814831986169310
|
||
@@ 3 2 -108.721917215397809
|
||
@@ 3 3 -108.695066357427862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9605 %
|
||
|
||
Double Excitation Contribution : 82.0395 %
|
||
|
||
||T1||/||T2|| : 0.4679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.104066 |
|
||
| 7 5 | 1 2 | 97 | | 0.400129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188404 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.677176 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.515175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.084760
|
||
|
||
Printed all double excitations greater than 0.181151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7804 %
|
||
|
||
Double Excitation Contribution : 90.2196 %
|
||
|
||
||T1||/||T2|| : 0.3293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.080693 |
|
||
| 7 5 | 1 2 | 97 | | -0.290097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.300644 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.326034 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.781425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.062547
|
||
|
||
Printed all double excitations greater than 0.189968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.4733 %
|
||
|
||
Double Excitation Contribution : 62.5267 %
|
||
|
||
||T1||/||T2|| : 0.7742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.594052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.165824 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.166394 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.202954 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.515791 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.363273 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.160686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.122431
|
||
|
||
Printed all double excitations greater than 0.158148
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3106646319 8.4536146585
|
||
2 0.3553930203 9.6707360217
|
||
3 0.3985089853 10.8439811115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.849102233240515
|
||
@@ 3 2 -108.804373844790277
|
||
@@ 3 3 -108.761257879768579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5233 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2181 % / 92.2585 %
|
||
|
||
||T1||/||T2|| : 0.1609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.135471 |
|
||
| 3 1 | 2 3 | 32 | | 0.049025 |
|
||
| 3 1 | 3 3 | 33 | | 0.042693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619726 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.217006 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.660406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
|
||
Printed all single excitations greater than 0.031770
|
||
|
||
|
||
Printed all double excitations greater than 0.197461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9773 %
|
||
|
||
Double Excitation Contribution (+/-): 10.3873 % / 23.6354 %
|
||
|
||
||T1||/||T2|| : 1.3926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.797330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.360438 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.185177 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.313575 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.212298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.162453
|
||
|
||
|
||
Printed all double excitations greater than 0.116658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7061 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4108 % / 11.8831 %
|
||
|
||
||T1||/||T2|| : 1.8670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.863561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.217094 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.310945 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.119237 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.150933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.176302
|
||
|
||
|
||
Printed all double excitations greater than 0.094433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3042166902 8.2781572397
|
||
2 0.3694394938 10.0529600071
|
||
3 0.3818060835 10.3894720328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.855550174932418
|
||
@@ 4 2 -108.790327371355943
|
||
@@ 4 3 -108.777960781582152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0294 %
|
||
|
||
Double Excitation Contribution : 99.9706 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011595 |
|
||
| 2 3 | 11 1 | 50 | | 0.003520 |
|
||
| 3 2 | 5 1 | 29 | | -0.011595 |
|
||
| 3 2 | 11 1 | 35 | | -0.003520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491580 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491580 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491580 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.003432
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6119 %
|
||
|
||
Double Excitation Contribution : 95.3881 %
|
||
|
||
||T1||/||T2|| : 0.2199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.138200 |
|
||
| 2 3 | 2 1 | 41 | | -0.048387 |
|
||
| 3 2 | 1 1 | 25 | | 0.138200 |
|
||
| 3 2 | 2 1 | 26 | | -0.048387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.480081 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.422632 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.480081 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.422632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9279
|
||
|
||
Printed all single excitations greater than 0.042951
|
||
|
||
Printed all double excitations greater than 0.195334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0233 %
|
||
|
||
Double Excitation Contribution : 99.9767 %
|
||
|
||
||T1||/||T2|| : 0.0153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.008031 |
|
||
| 2 3 | 5 1 | 44 | | -0.006212 |
|
||
| 3 2 | 1 1 | 25 | | 0.008031 |
|
||
| 3 2 | 5 1 | 29 | | -0.006212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.460448 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.521903 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.460448 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.521903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.003056
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2411159586 6.5610989875
|
||
2 0.3016368939 8.2079574118
|
||
3 0.3950315849 10.7493562310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.918650906557389
|
||
@@ 4 2 -108.858129971218943
|
||
@@ 4 3 -108.764735280248416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0717 % / 99.6788 %
|
||
|
||
||T1||/||T2|| : 0.0500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.030136 |
|
||
| 2 3 | 5 1 | 44 | | 0.011249 |
|
||
| 3 2 | 1 1 | 25 | | -0.030136 |
|
||
| 3 2 | 5 1 | 29 | | 0.011249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.487621 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484269 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.487621 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.484269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.009991
|
||
|
||
|
||
Printed all double excitations greater than 0.199750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1622 % / 98.9048 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.063323 |
|
||
| 3 2 | 1 1 | 25 | | -0.063323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.492750 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.478013 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.492750 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.478013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.019318
|
||
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4359 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4651 % / 80.0989 %
|
||
|
||
||T1||/||T2|| : 0.3413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.208306 |
|
||
| 2 3 | 2 1 | 41 | | 0.074188 |
|
||
| 3 2 | 1 1 | 25 | | 0.208306 |
|
||
| 3 2 | 2 1 | 26 | | -0.074187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.256303 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.392370 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.189679 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.406472 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.189683 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392369 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.406471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
|
||
Printed all single excitations greater than 0.064609
|
||
|
||
|
||
Printed all double excitations greater than 0.189277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1756093397 4.7785732144
|
||
2 0.2663418085 7.2475292833
|
||
3 0.5307280394 14.4418445917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.984157525381448
|
||
@@ 5 2 -108.893425056579360
|
||
@@ 5 3 -108.629038825696099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5898 %
|
||
|
||
Double Excitation Contribution : 5.4102 %
|
||
|
||
||T1||/||T2|| : 4.1813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.681555 |
|
||
| 7 3 | 1 1 | 101 | | -0.681555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.051593 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.083347 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.083347 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.051593 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.060999 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194515
|
||
|
||
Printed all double excitations greater than 0.046520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9622 %
|
||
|
||
Double Excitation Contribution : 5.0378 %
|
||
|
||
||T1||/||T2|| : 4.3416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.685725 |
|
||
| 5 1 | 2 3 | 58 | | -0.214560 |
|
||
| 6 2 | 1 1 | 85 | | -0.459180 |
|
||
| 7 3 | 1 1 | 101 | | -0.459180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061161 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.051262 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.051262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2996 %
|
||
|
||
Double Excitation Contribution : 6.7004 %
|
||
|
||
||T1||/||T2|| : 3.7316
|
||
|
||
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 | 29 | | 0.229038 |
|
||
| 5 1 | 1 3 | 57 | | 0.641390 |
|
||
| 5 1 | 2 3 | 58 | | 0.423726 |
|
||
| 6 2 | 1 1 | 85 | | 0.332911 |
|
||
| 7 3 | 1 1 | 101 | | 0.332911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053196 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.078679 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070555 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070555 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070353 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
Printed all single excitations greater than 0.193183
|
||
|
||
Printed all double excitations greater than 0.051770
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0161450485 0.4393291190
|
||
2 0.0930801895 2.5328407997
|
||
3 0.2541069647 6.9146022457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.143621816572860
|
||
@@ 5 2 -109.066686675584847
|
||
@@ 5 3 -108.905659900460691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1656 % / 0.4085 %
|
||
|
||
||T1||/||T2|| : 13.1603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.689138 |
|
||
| 7 3 | 1 1 | 101 | | 0.689138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004245 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003459 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006991 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005203 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003812 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003904 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006456 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004302 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006991 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006456 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005203 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003812 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003904 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004302 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004245 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003459 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004495 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003256 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005074 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003415 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003344 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006308 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003291 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003256 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005074 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003344 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003291 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003842 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003617 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007772 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004495 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007189 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005137 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006308 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006533 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004574 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003415 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003198 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003198 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003102 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010390 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005767 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003639 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006611 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010390 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006611 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003494 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004380 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003433 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003350 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003391 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007398 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003491 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003494 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003328 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011625 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004367 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003596 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005422 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006429 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004118 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003588 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010573 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003150 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005603 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004361 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006623 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003394 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003217 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003135 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010573 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005603 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004361 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003817 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003102 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010390 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006611 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010390 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005767 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003639 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006611 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004380 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003433 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003350 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003391 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007398 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003494 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003491 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003494 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003328 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010573 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005603 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004361 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005422 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006429 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004118 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004367 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003596 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003588 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006623 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003394 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003217 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003135 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004361 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011625 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010573 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003150 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005603 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003817 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007772 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007189 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005137 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006533 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004574 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003842 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.003031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0889 % / 0.6299 %
|
||
|
||
||T1||/||T2|| : 11.7524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.696101 |
|
||
| 7 3 | 1 1 | 101 | | 0.696101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.020354 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.020354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.016957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.8323 %
|
||
|
||
||T1||/||T2|| : 9.9813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.932909 |
|
||
| 5 1 | 2 3 | 58 | | -0.292361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028359 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1756041981 4.7784333027
|
||
2 0.3052850140 8.3072278094
|
||
3 0.5553796318 15.1126485430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.984162667042128
|
||
@@ 6 2 -108.854481851121960
|
||
@@ 6 3 -108.604387233330542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6407 %
|
||
|
||
Double Excitation Contribution : 5.3593 %
|
||
|
||
||T1||/||T2|| : 4.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.962292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062097 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.060556 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.107091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194567
|
||
|
||
Printed all double excitations greater than 0.046300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8566 %
|
||
|
||
Double Excitation Contribution : 4.1434 %
|
||
|
||
||T1||/||T2|| : 4.8099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.939923 |
|
||
| 5 2 | 2 1 | 50 | | -0.245078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.042573 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.047094 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.044581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195813
|
||
|
||
Printed all double excitations greater than 0.040711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.3028 %
|
||
|
||
Double Excitation Contribution : 42.6972 %
|
||
|
||
||T1||/||T2|| : 1.1585
|
||
|
||
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 | 50 | | 0.232164 |
|
||
| 6 1 | 1 2 | 17 | | 0.697978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.172304 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.464528 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.296537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.151397
|
||
|
||
Printed all double excitations greater than 0.130686
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1308548343 3.5607411717
|
||
2 0.2585206670 7.0347051955
|
||
3 0.5670820638 15.4310879165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.028912030823349
|
||
@@ 6 2 -108.901246198135183
|
||
@@ 6 3 -108.592684801323657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1462 % / 1.0090 %
|
||
|
||
||T1||/||T2|| : 9.2500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.976735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.035793 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.027363 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1172 % / 0.8333 %
|
||
|
||
||T1||/||T2|| : 10.2079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.944017 |
|
||
| 5 2 | 2 1 | 50 | | -0.265978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.020749 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.019547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 10.0558 %
|
||
|
||
||T1||/||T2|| : 2.9616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.922626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.129860 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.065287 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.213989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.189490
|
||
|
||
|
||
Printed all double excitations greater than 0.063982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1756041981 4.7784333027
|
||
2 0.3052850140 8.3072278094
|
||
3 0.5553796318 15.1126485430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.984162667042142
|
||
@@ 7 2 -108.854481851121975
|
||
@@ 7 3 -108.604387233330542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6407 %
|
||
|
||
Double Excitation Contribution : 5.3593 %
|
||
|
||
||T1||/||T2|| : 4.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.962292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062097 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.107091 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.060556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194567
|
||
|
||
Printed all double excitations greater than 0.046300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8566 %
|
||
|
||
Double Excitation Contribution : 4.1434 %
|
||
|
||
||T1||/||T2|| : 4.8099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.939923 |
|
||
| 5 3 | 2 1 | 58 | | -0.245078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.042573 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.047094 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.044581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195813
|
||
|
||
Printed all double excitations greater than 0.040711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.3028 %
|
||
|
||
Double Excitation Contribution : 42.6972 %
|
||
|
||
||T1||/||T2|| : 1.1585
|
||
|
||
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 | 58 | | 0.232164 |
|
||
| 7 1 | 1 2 | 17 | | 0.697978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.464528 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.172304 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.296537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.151397
|
||
|
||
Printed all double excitations greater than 0.130686
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1308548343 3.5607411717
|
||
2 0.2585206670 7.0347051955
|
||
3 0.5670820638 15.4310879165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.028912030823363
|
||
@@ 7 2 -108.901246198135198
|
||
@@ 7 3 -108.592684801323657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1462 % / 1.0090 %
|
||
|
||
||T1||/||T2|| : 9.2500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.976735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.027363 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025504 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.035793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1172 % / 0.8333 %
|
||
|
||
||T1||/||T2|| : 10.2079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.944017 |
|
||
| 5 3 | 2 1 | 58 | | -0.265978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.020749 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.019547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 10.0558 %
|
||
|
||
||T1||/||T2|| : 2.9616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.922626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.129860 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.065287 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.213989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.189490
|
||
|
||
|
||
Printed all double excitations greater than 0.063982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1518334957 4.1315995866
|
||
2 0.1756096530 4.7785817396
|
||
3 0.6828392079 18.5810000406
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.007933369447116
|
||
@@ 8 2 -108.984157212088235
|
||
@@ 8 3 -108.476927657187048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2819 %
|
||
|
||
Double Excitation Contribution : 3.7181 %
|
||
|
||
||T1||/||T2|| : 5.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.687070 |
|
||
| 7 2 | 1 1 | 25 | | -0.687070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.041816 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.041816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5897 %
|
||
|
||
Double Excitation Contribution : 5.4103 %
|
||
|
||
||T1||/||T2|| : 4.1813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.681555 |
|
||
| 7 2 | 1 1 | 25 | | 0.681555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.046803 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.046803 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061000 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061000 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.046620 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.046620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194515
|
||
|
||
Printed all double excitations greater than 0.046520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6421 %
|
||
|
||
Double Excitation Contribution : 17.3579 %
|
||
|
||
||T1||/||T2|| : 2.1820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.633025 |
|
||
| 7 2 | 2 1 | 26 | | 0.632987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.147212 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.111152 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.111148 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.147218 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.158017 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.084374 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.084378 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.158023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.181815
|
||
|
||
Printed all double excitations greater than 0.083326
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0930801629 2.5328400749
|
||
2 0.1338786833 3.6430242884
|
||
3 0.6859020235 18.6643434922
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.066686702222526
|
||
@@ 8 2 -109.025888181834148
|
||
@@ 8 3 -108.473864841605106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0889 % / 0.6299 %
|
||
|
||
||T1||/||T2|| : 11.7524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.696100 |
|
||
| 7 2 | 1 1 | 25 | | 0.696100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007979 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006553 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004830 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007979 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006553 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004830 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004414 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006095 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003808 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004405 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003651 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004414 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003651 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006095 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003808 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004405 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005524 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003665 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009337 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006736 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005373 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015898 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008495 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008090 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015898 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008495 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008090 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009337 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006736 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005373 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005524 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003665 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010685 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006679 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.005881 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003732 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003440 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003710 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006906 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003748 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011944 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003445 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.003921 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006251 |
|
||
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003424 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004007 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003561 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004978 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010624 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005595 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004411 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003753 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.005881 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003732 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010685 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006679 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003440 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003710 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006906 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003748 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010624 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.003921 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006251 |
|
||
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003424 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003445 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004007 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003561 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005595 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004411 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011944 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004978 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003753 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005225 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005225 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003638 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012148 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006511 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005704 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005644 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004200 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006968 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004567 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.003732 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003860 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005701 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003502 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006321 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003478 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005225 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005225 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003638 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006321 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003732 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005701 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012148 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006511 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005704 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005644 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003502 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006968 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003860 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004200 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004567 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.003391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 1.0531 %
|
||
|
||
||T1||/||T2|| : 9.2447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.696100 |
|
||
| 7 2 | 1 1 | 25 | | -0.696100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022007 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022007 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.030072 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.030072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9099 % / 4.1452 %
|
||
|
||
||T1||/||T2|| : 4.3338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.676167 |
|
||
| 7 2 | 2 1 | 26 | | 0.676190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.058068 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.084632 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.058417 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.084635 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.058067 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.058415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
|
||
Printed all double excitations greater than 0.044967
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1597668651179163
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2533662005906478
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2204496831308376
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2234296710527843
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2257022775134772
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2270979802572128
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2280353704466336
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2285156125524850
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2285752395869451
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2285898476740869
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2285824442147089
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2285880819528785
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2285902923655101
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2285930157433711
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2285941249698453
|
||
Iter. 15: Coupled cluster CC3 energy : -109.2285943864895188
|
||
Iter. 16: Coupled cluster CC3 energy : -109.2285944613106210
|
||
Iter. 17: Coupled cluster CC3 energy : -109.2285944572141574
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.228594457214
|
||
Final 2-norm of the CC vector function: 5.75717631D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
|
||
Total RSTAR energy: -109.1597668651
|
||
|
||
Total CC3 energy: -109.2285944572
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1682434166 4.5781362491
|
||
2 0.2421841618 6.5901662756
|
||
3 0.2948093812 8.0221713405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.060351040644463
|
||
@@ 1 2 -108.986410295439271
|
||
@@ 1 3 -108.933785076016250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8382 %
|
||
|
||
Double Excitation Contribution : 99.1618 %
|
||
|
||
||T1||/||T2|| : 0.0919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.018640 |
|
||
| 2 2 | 1 1 | 82 | | -0.054662 |
|
||
| 2 2 | 2 1 | 83 | | 0.022689 |
|
||
| 3 3 | 1 1 | 97 | | -0.054662 |
|
||
| 3 3 | 2 1 | 98 | | 0.022689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.397807 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220640 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.397807 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.018310
|
||
|
||
Printed all double excitations greater than 0.199160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0354 %
|
||
|
||
Double Excitation Contribution : 99.9646 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | 0.012657 |
|
||
| 2 2 | 11 1 | 92 | | 0.004047 |
|
||
| 3 3 | 5 1 | 101 | | 0.012657 |
|
||
| 3 3 | 11 1 | 107 | | 0.004047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281829 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563662 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281829 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281831 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563664 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.003763
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9182 %
|
||
|
||
Double Excitation Contribution : 98.0818 %
|
||
|
||
||T1||/||T2|| : 0.1398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.085401 |
|
||
| 2 2 | 2 1 | 83 | | 0.034863 |
|
||
| 2 2 | 3 1 | 84 | | 0.027831 |
|
||
| 3 3 | 1 1 | 97 | | 0.085401 |
|
||
| 3 3 | 2 1 | 98 | | -0.034863 |
|
||
| 3 3 | 3 1 | 99 | | -0.027831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.507715 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.507714 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.346060 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.346060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8796
|
||
|
||
Printed all single excitations greater than 0.027700
|
||
|
||
Printed all double excitations greater than 0.198072
|
||
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= 0.294809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171022 4.653735
|
||
2 0.244741 6.659734
|
||
3 0.298068 8.110855
|
||
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= 0.298068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170913 4.650776
|
||
2 0.244632 6.656780
|
||
3 0.297936 8.107244
|
||
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= 0.297936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170918 4.650907
|
||
2 0.244637 6.656900
|
||
3 0.297941 8.107389
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.930653377739077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8586 %
|
||
|
||
Double Excitation Contribution : 99.1414 %
|
||
|
||
||T1||/||T2|| : 0.0931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.055449 |
|
||
| 2 2 | 2 1 | 83 | | 0.022946 |
|
||
| 3 3 | 1 1 | 97 | | -0.055449 |
|
||
| 3 3 | 2 1 | 98 | | 0.022946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.397996 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220434 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.397996 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.018533
|
||
|
||
Printed all double excitations greater than 0.199140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0355 %
|
||
|
||
Double Excitation Contribution : 99.9645 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | 0.012673 |
|
||
| 2 2 | 11 1 | 92 | | 0.004048 |
|
||
| 3 3 | 5 1 | 101 | | 0.012673 |
|
||
| 3 3 | 11 1 | 107 | | 0.004048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281819 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563639 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281819 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281820 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563640 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.003768
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1110 %
|
||
|
||
Double Excitation Contribution : 97.8890 %
|
||
|
||
||T1||/||T2|| : 0.1469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.090043 |
|
||
| 2 2 | 2 1 | 83 | | 0.036156 |
|
||
| 3 3 | 1 1 | 97 | | 0.090043 |
|
||
| 3 3 | 2 1 | 98 | | -0.036156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.514882 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.514882 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.333983 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.333983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8787
|
||
|
||
Printed all single excitations greater than 0.029059
|
||
|
||
Printed all double excitations greater than 0.197878
|
||
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= 0.244637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172815 4.702531
|
||
2 0.246379 6.704323
|
||
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= 0.246379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172741 4.700521
|
||
2 0.246323 6.702802
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.982271006881987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8728 %
|
||
|
||
Double Excitation Contribution : 99.1272 %
|
||
|
||
||T1||/||T2|| : 0.0938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.055979 |
|
||
| 2 2 | 2 1 | 83 | | 0.023130 |
|
||
| 3 3 | 1 1 | 97 | | -0.055979 |
|
||
| 3 3 | 2 1 | 98 | | 0.023130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.398119 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220294 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.398119 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.018685
|
||
|
||
Printed all double excitations greater than 0.199125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0355 %
|
||
|
||
Double Excitation Contribution : 99.9645 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | 0.012682 |
|
||
| 2 2 | 11 1 | 92 | | 0.004049 |
|
||
| 3 3 | 5 1 | 101 | | 0.012682 |
|
||
| 3 3 | 11 1 | 107 | | 0.004049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281812 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563624 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281812 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281812 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563624 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.003770
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.172741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175242 4.768568
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175159 4.766316
|
||
|
||
Converged root to diff. 0.000083 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.053435572028405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8920 %
|
||
|
||
Double Excitation Contribution : 99.1080 %
|
||
|
||
||T1||/||T2|| : 0.0949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.056680 |
|
||
| 2 2 | 2 1 | 83 | | 0.023368 |
|
||
| 3 3 | 1 1 | 97 | | -0.056680 |
|
||
| 3 3 | 2 1 | 98 | | 0.023368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.398317 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220105 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.398317 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9385
|
||
|
||
Printed all single excitations greater than 0.018889
|
||
|
||
Printed all double excitations greater than 0.199106
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3224715649 8.7748976500
|
||
2 0.3380297344 9.1982569781
|
||
3 0.4856182103 13.2143437005
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.906122892286362
|
||
@@ 1 2 -108.890564722780667
|
||
@@ 1 3 -108.742976246888759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5343 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2257 % / 89.2400 %
|
||
|
||
||T1||/||T2|| : 0.2420
|
||
|
||
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 | 140 | | -0.221266 |
|
||
| 5 5 | 2 2 | 141 | | 0.055343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.198289 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.619632 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.619632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9269
|
||
|
||
|
||
Printed all single excitations greater than 0.047050
|
||
|
||
|
||
Printed all double excitations greater than 0.194387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2582 %
|
||
|
||
Double Excitation Contribution (+/-): 62.4578 % / 36.2840 %
|
||
|
||
||T1||/||T2|| : 0.1129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.042364 |
|
||
| 1 1 | 2 3 | 56 | | 0.027074 |
|
||
| 2 2 | 1 1 | 82 | | 0.034887 |
|
||
| 3 3 | 1 1 | 97 | | 0.034887 |
|
||
| 5 5 | 1 2 | 140 | | 0.072317 |
|
||
| 5 5 | 2 2 | 141 | | -0.025520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.269017 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.336347 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.269017 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.336347 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.672300 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.219956 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.219956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.022434
|
||
|
||
|
||
Printed all double excitations greater than 0.198738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9978 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1108 % / 2.8914 %
|
||
|
||
||T1||/||T2|| : 4.8976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.925303 |
|
||
| 5 5 | 1 2 | 140 | | -0.210157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.072859 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.072859 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.070149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.195957
|
||
|
||
|
||
Printed all double excitations greater than 0.040011
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324064 8.818224
|
||
2 0.339840 9.247525
|
||
3 0.486717 13.244237
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324012 8.816822
|
||
2 0.339780 9.245875
|
||
3 0.486687 13.243434
|
||
|
||
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.741907184106253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5367 %
|
||
|
||
Double Excitation Contribution (+/-): 4.9101 % / 89.5532 %
|
||
|
||
||T1||/||T2|| : 0.2421
|
||
|
||
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 | 140 | | -0.221086 |
|
||
| 5 5 | 2 2 | 141 | | 0.055267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.621166 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.621166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9075
|
||
|
||
|
||
Printed all single excitations greater than 0.047060
|
||
|
||
|
||
Printed all double excitations greater than 0.194384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2769 %
|
||
|
||
Double Excitation Contribution (+/-): 62.7997 % / 35.9235 %
|
||
|
||
||T1||/||T2|| : 0.1137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.042660 |
|
||
| 1 1 | 2 3 | 56 | | 0.027417 |
|
||
| 2 2 | 1 1 | 82 | | 0.032721 |
|
||
| 3 3 | 1 1 | 97 | | 0.032721 |
|
||
| 5 5 | 1 2 | 140 | | 0.075139 |
|
||
| 5 5 | 2 2 | 141 | | -0.026210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.269594 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.337238 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.269594 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.337238 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.674301 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.214781 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.214781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.022600
|
||
|
||
|
||
Printed all double excitations greater than 0.198719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0439 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0900 % / 2.8662 %
|
||
|
||
||T1||/||T2|| : 4.9272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.924211 |
|
||
| 5 5 | 1 2 | 140 | | -0.213656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.072323 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.072323 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.069740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.196004
|
||
|
||
|
||
Printed all double excitations greater than 0.039780
|
||
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= 0.339780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330709 8.999052
|
||
2 0.347406 9.453390
|
||
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= 0.347406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330385 8.990233
|
||
2 0.347034 9.443280
|
||
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= 0.347034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330400 8.990649
|
||
2 0.347052 9.443767
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.881542408320811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5489 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8274 % / 90.6237 %
|
||
|
||
||T1||/||T2|| : 0.2424
|
||
|
||
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 | 140 | | -0.220494 |
|
||
| 5 5 | 2 2 | 141 | | 0.055095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.626321 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.626321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9144
|
||
|
||
|
||
Printed all single excitations greater than 0.047112
|
||
|
||
|
||
Printed all double excitations greater than 0.194372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3828 %
|
||
|
||
Double Excitation Contribution (+/-): 63.9630 % / 34.6541 %
|
||
|
||
||T1||/||T2|| : 0.1184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.043944 |
|
||
| 1 1 | 2 3 | 56 | | 0.028754 |
|
||
| 2 2 | 1 1 | 82 | | 0.024578 |
|
||
| 3 3 | 1 1 | 97 | | 0.024578 |
|
||
| 5 5 | 1 2 | 140 | | 0.085784 |
|
||
| 5 5 | 2 2 | 141 | | -0.028865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.271412 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.340180 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.271412 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.340180 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.681180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9246
|
||
|
||
|
||
Printed all single excitations greater than 0.023519
|
||
|
||
|
||
Printed all double excitations greater than 0.198612
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331110 9.009961
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.331110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331081 9.009180
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.897513182846211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5532 %
|
||
|
||
Double Excitation Contribution (+/-): 3.7209 % / 90.7259 %
|
||
|
||
||T1||/||T2|| : 0.2425
|
||
|
||
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 | 140 | | -0.220510 |
|
||
| 5 5 | 2 2 | 141 | | 0.055094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.626807 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.626807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9151
|
||
|
||
|
||
Printed all single excitations greater than 0.047130
|
||
|
||
|
||
Printed all double excitations greater than 0.194367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.464701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2519159520 6.8549817577
|
||
2 0.3459292602 9.4132140088
|
||
3 0.3959602116 10.7746254503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.976678505243100
|
||
@@ 2 2 -108.882665197013097
|
||
@@ 2 3 -108.832634245593141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4913 %
|
||
|
||
Double Excitation Contribution : 93.5087 %
|
||
|
||
||T1||/||T2|| : 0.2635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.074099 |
|
||
| 6 5 | 1 2 | 97 | | 0.234807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.709533 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.226549 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.566729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.050956
|
||
|
||
Printed all double excitations greater than 0.193400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0414 %
|
||
|
||
Double Excitation Contribution : 98.9586 %
|
||
|
||
||T1||/||T2|| : 0.1026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.026634 |
|
||
| 2 1 | 1 3 | 31 | | 0.041600 |
|
||
| 2 1 | 2 3 | 32 | | -0.020808 |
|
||
| 6 5 | 1 2 | 97 | | -0.082997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.430662 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822373 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.224007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.020410
|
||
|
||
Printed all double excitations greater than 0.198956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1104 %
|
||
|
||
Double Excitation Contribution : 92.8896 %
|
||
|
||
||T1||/||T2|| : 0.2767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.067621 |
|
||
| 6 5 | 1 2 | 97 | | 0.247030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.704053 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.529793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9176
|
||
|
||
Printed all single excitations greater than 0.053331
|
||
|
||
Printed all double excitations greater than 0.192759
|
||
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= 0.395960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255623 6.955862
|
||
2 0.349541 9.511492
|
||
3 0.398551 10.845117
|
||
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= 0.398551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255488 6.952172
|
||
2 0.349410 9.507919
|
||
3 0.398457 10.842571
|
||
|
||
Converged root to diff. 0.000094 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.830137299802672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7274 %
|
||
|
||
Double Excitation Contribution : 93.2726 %
|
||
|
||
||T1||/||T2|| : 0.2686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.075826 |
|
||
| 6 5 | 1 2 | 97 | | 0.239068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.709123 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.225482 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.051875
|
||
|
||
Printed all double excitations greater than 0.193155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1062 %
|
||
|
||
Double Excitation Contribution : 98.8938 %
|
||
|
||
||T1||/||T2|| : 0.1058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.027800 |
|
||
| 2 1 | 1 3 | 31 | | 0.042430 |
|
||
| 6 5 | 1 2 | 97 | | -0.085931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.427908 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822575 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.226026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.021035
|
||
|
||
Printed all double excitations greater than 0.198891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4636 %
|
||
|
||
Double Excitation Contribution : 92.5364 %
|
||
|
||
||T1||/||T2|| : 0.2840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.068549 |
|
||
| 6 5 | 1 2 | 97 | | 0.253561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.702357 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.528292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9173
|
||
|
||
Printed all single excitations greater than 0.054639
|
||
|
||
Printed all double excitations greater than 0.192392
|
||
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= 0.349410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257984 7.020111
|
||
2 0.351854 9.574423
|
||
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= 0.351854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257863 7.016806
|
||
2 0.351735 9.571196
|
||
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= 0.351735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257869 7.016976
|
||
2 0.351741 9.571352
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.876853739323010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8832 %
|
||
|
||
Double Excitation Contribution : 93.1168 %
|
||
|
||
||T1||/||T2|| : 0.2719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.076937 |
|
||
| 6 5 | 1 2 | 97 | | 0.241838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.708873 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.224795 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.052472
|
||
|
||
Printed all double excitations greater than 0.192994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1497 %
|
||
|
||
Double Excitation Contribution : 98.8503 %
|
||
|
||
||T1||/||T2|| : 0.1078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.028620 |
|
||
| 2 1 | 1 3 | 31 | | 0.042935 |
|
||
| 6 5 | 1 2 | 97 | | -0.087844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.426136 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822678 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.227364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.021445
|
||
|
||
Printed all double excitations greater than 0.198847
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.257869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262321 7.138126
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262122 7.132697
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262131 7.132956
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.966463140910335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1676 %
|
||
|
||
Double Excitation Contribution : 92.8324 %
|
||
|
||
||T1||/||T2|| : 0.2779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.078852 |
|
||
| 6 5 | 1 2 | 97 | | 0.246832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.708439 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.223610 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.563642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.053545
|
||
|
||
Printed all double excitations greater than 0.192699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2151770825 5.8552662658
|
||
2 0.2653008369 7.2192030029
|
||
3 0.3277706884 8.9190941337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.013417374688046
|
||
@@ 2 2 -108.963293620359451
|
||
@@ 2 3 -108.900823768856441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2495 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9885 % / 93.7620 %
|
||
|
||
||T1||/||T2|| : 0.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.105723 |
|
||
| 2 1 | 2 3 | 32 | | 0.045419 |
|
||
| 2 1 | 3 3 | 33 | | 0.038464 |
|
||
| 6 5 | 1 2 | 97 | | -0.081030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635679 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.662273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
|
||
Printed all single excitations greater than 0.029996
|
||
|
||
|
||
Printed all double excitations greater than 0.197738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2550 %
|
||
|
||
Double Excitation Contribution (+/-): 33.7028 % / 53.0422 %
|
||
|
||
||T1||/||T2|| : 0.3909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.355843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.205325 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.567266 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.578023 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.350497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.072815
|
||
|
||
|
||
Printed all double excitations greater than 0.186274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8194 % / 96.7437 %
|
||
|
||
||T1||/||T2|| : 0.1580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.061338 |
|
||
| 2 1 | 1 3 | 31 | | 0.074706 |
|
||
| 6 5 | 1 2 | 97 | | -0.110612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.409284 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.808675 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.255194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.031221
|
||
|
||
|
||
Printed all double excitations greater than 0.197548
|
||
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= 0.327771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218791 5.953596
|
||
2 0.269472 7.332715
|
||
3 0.331368 9.016982
|
||
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= 0.331368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218612 5.948739
|
||
2 0.269269 7.327178
|
||
3 0.331190 9.012133
|
||
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= 0.331190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218621 5.948980
|
||
2 0.269278 7.327420
|
||
3 0.331198 9.012360
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.897396298919858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2207 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0125 % / 93.7668 %
|
||
|
||
||T1||/||T2|| : 0.1507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.107652 |
|
||
| 2 1 | 2 3 | 32 | | 0.045593 |
|
||
| 2 1 | 3 3 | 33 | | 0.038718 |
|
||
| 6 5 | 1 2 | 97 | | -0.076190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635764 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
|
||
Printed all single excitations greater than 0.029804
|
||
|
||
|
||
Printed all double excitations greater than 0.197767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8320 %
|
||
|
||
Double Excitation Contribution (+/-): 33.4231 % / 52.7449 %
|
||
|
||
||T1||/||T2|| : 0.4007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.363457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.206118 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.564898 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.576241 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.348923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.074383
|
||
|
||
|
||
Printed all double excitations greater than 0.185653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8821 % / 96.3048 %
|
||
|
||
||T1||/||T2|| : 0.1701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.063726 |
|
||
| 2 1 | 1 3 | 31 | | 0.076356 |
|
||
| 6 5 | 1 2 | 97 | | -0.123967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.408554 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.807165 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.252623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.033544
|
||
|
||
|
||
Printed all double excitations greater than 0.197167
|
||
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= 0.269278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221594 6.029882
|
||
2 0.272691 7.420306
|
||
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= 0.272691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221435 6.025542
|
||
2 0.272514 7.415477
|
||
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= 0.272514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221443 6.025767
|
||
2 0.272522 7.415701
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.956072460298344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2022 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0301 % / 93.7677 %
|
||
|
||
||T1||/||T2|| : 0.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.109194 |
|
||
| 2 1 | 2 3 | 32 | | 0.045751 |
|
||
| 2 1 | 3 3 | 33 | | 0.038929 |
|
||
| 6 5 | 1 2 | 97 | | -0.072338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635842 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
|
||
Printed all single excitations greater than 0.029679
|
||
|
||
|
||
Printed all double excitations greater than 0.197786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 33.1727 % / 52.4897 %
|
||
|
||
||T1||/||T2|| : 0.4091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.370007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.206655 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.562763 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.574721 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.347590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.075730
|
||
|
||
|
||
Printed all double excitations greater than 0.185108
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223775 6.089235
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223671 6.086397
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223676 6.086523
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.004918836782210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1908 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0401 % / 93.7691 %
|
||
|
||
||T1||/||T2|| : 0.1497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.110381 |
|
||
| 2 1 | 2 3 | 32 | | 0.045879 |
|
||
| 2 1 | 3 3 | 33 | | 0.039093 |
|
||
| 6 5 | 1 2 | 97 | | -0.069400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635877 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9286
|
||
|
||
|
||
Printed all single excitations greater than 0.029603
|
||
|
||
|
||
Printed all double excitations greater than 0.197797
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.464701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2519159520 6.8549817577
|
||
2 0.3459292602 9.4132140088
|
||
3 0.3959602116 10.7746254503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.976678505243100
|
||
@@ 3 2 -108.882665197013097
|
||
@@ 3 3 -108.832634245593141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4913 %
|
||
|
||
Double Excitation Contribution : 93.5087 %
|
||
|
||
||T1||/||T2|| : 0.2635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.074099 |
|
||
| 7 5 | 1 2 | 97 | | 0.234807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.226549 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.709533 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.566729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.050956
|
||
|
||
Printed all double excitations greater than 0.193400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0414 %
|
||
|
||
Double Excitation Contribution : 98.9586 %
|
||
|
||
||T1||/||T2|| : 0.1026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.026634 |
|
||
| 3 1 | 1 3 | 31 | | 0.041600 |
|
||
| 3 1 | 2 3 | 32 | | -0.020808 |
|
||
| 7 5 | 1 2 | 97 | | -0.082997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.430662 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.224007 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.020410
|
||
|
||
Printed all double excitations greater than 0.198956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1104 %
|
||
|
||
Double Excitation Contribution : 92.8896 %
|
||
|
||
||T1||/||T2|| : 0.2767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.067621 |
|
||
| 7 5 | 1 2 | 97 | | 0.247030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.704053 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.529793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9176
|
||
|
||
Printed all single excitations greater than 0.053331
|
||
|
||
Printed all double excitations greater than 0.192759
|
||
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= 0.395960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255623 6.955862
|
||
2 0.349541 9.511492
|
||
3 0.398551 10.845117
|
||
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= 0.398551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255488 6.952172
|
||
2 0.349410 9.507919
|
||
3 0.398457 10.842571
|
||
|
||
Converged root to diff. 0.000094 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.830137299802672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7274 %
|
||
|
||
Double Excitation Contribution : 93.2726 %
|
||
|
||
||T1||/||T2|| : 0.2686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.075826 |
|
||
| 7 5 | 1 2 | 97 | | 0.239068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.225482 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.709123 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.051875
|
||
|
||
Printed all double excitations greater than 0.193155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1062 %
|
||
|
||
Double Excitation Contribution : 98.8938 %
|
||
|
||
||T1||/||T2|| : 0.1058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.027800 |
|
||
| 3 1 | 1 3 | 31 | | 0.042430 |
|
||
| 7 5 | 1 2 | 97 | | -0.085931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.427908 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.226026 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.021035
|
||
|
||
Printed all double excitations greater than 0.198891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4636 %
|
||
|
||
Double Excitation Contribution : 92.5364 %
|
||
|
||
||T1||/||T2|| : 0.2840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.068549 |
|
||
| 7 5 | 1 2 | 97 | | 0.253561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.702357 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.528292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9173
|
||
|
||
Printed all single excitations greater than 0.054639
|
||
|
||
Printed all double excitations greater than 0.192392
|
||
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= 0.349410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257984 7.020111
|
||
2 0.351854 9.574423
|
||
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= 0.351854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257863 7.016806
|
||
2 0.351735 9.571196
|
||
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= 0.351735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257869 7.016976
|
||
2 0.351741 9.571352
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.876853739323025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8832 %
|
||
|
||
Double Excitation Contribution : 93.1168 %
|
||
|
||
||T1||/||T2|| : 0.2719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.076937 |
|
||
| 7 5 | 1 2 | 97 | | 0.241838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.224795 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.708873 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.052472
|
||
|
||
Printed all double excitations greater than 0.192994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1497 %
|
||
|
||
Double Excitation Contribution : 98.8503 %
|
||
|
||
||T1||/||T2|| : 0.1078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.028620 |
|
||
| 3 1 | 1 3 | 31 | | 0.042935 |
|
||
| 7 5 | 1 2 | 97 | | -0.087844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.426136 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.227364 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.021445
|
||
|
||
Printed all double excitations greater than 0.198847
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.257869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262321 7.138126
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262122 7.132697
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262131 7.132956
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.966463140910335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1676 %
|
||
|
||
Double Excitation Contribution : 92.8324 %
|
||
|
||
||T1||/||T2|| : 0.2779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.078852 |
|
||
| 7 5 | 1 2 | 97 | | 0.246832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.223610 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.708439 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.563642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.053545
|
||
|
||
Printed all double excitations greater than 0.192699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2151770825 5.8552662658
|
||
2 0.2653008369 7.2192030029
|
||
3 0.3277706884 8.9190941337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.013417374688046
|
||
@@ 3 2 -108.963293620359451
|
||
@@ 3 3 -108.900823768856455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2495 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9885 % / 93.7620 %
|
||
|
||
||T1||/||T2|| : 0.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.105723 |
|
||
| 3 1 | 2 3 | 32 | | 0.045419 |
|
||
| 3 1 | 3 3 | 33 | | 0.038464 |
|
||
| 7 5 | 1 2 | 97 | | -0.081030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635679 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.662273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
|
||
Printed all single excitations greater than 0.029996
|
||
|
||
|
||
Printed all double excitations greater than 0.197738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2550 %
|
||
|
||
Double Excitation Contribution (+/-): 33.7028 % / 53.0422 %
|
||
|
||
||T1||/||T2|| : 0.3909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.355843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.578023 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.205325 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.567266 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.350497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.072815
|
||
|
||
|
||
Printed all double excitations greater than 0.186274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8194 % / 96.7437 %
|
||
|
||
||T1||/||T2|| : 0.1580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.061338 |
|
||
| 3 1 | 1 3 | 31 | | 0.074706 |
|
||
| 7 5 | 1 2 | 97 | | -0.110612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.409284 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.255194 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.808675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.031221
|
||
|
||
|
||
Printed all double excitations greater than 0.197548
|
||
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= 0.327771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218791 5.953596
|
||
2 0.269472 7.332715
|
||
3 0.331368 9.016982
|
||
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= 0.331368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218612 5.948739
|
||
2 0.269269 7.327178
|
||
3 0.331190 9.012133
|
||
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= 0.331190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218621 5.948980
|
||
2 0.269278 7.327420
|
||
3 0.331198 9.012360
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.897396298919858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2207 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0125 % / 93.7668 %
|
||
|
||
||T1||/||T2|| : 0.1507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.107652 |
|
||
| 3 1 | 2 3 | 32 | | 0.045593 |
|
||
| 3 1 | 3 3 | 33 | | 0.038718 |
|
||
| 7 5 | 1 2 | 97 | | -0.076190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635764 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
|
||
Printed all single excitations greater than 0.029804
|
||
|
||
|
||
Printed all double excitations greater than 0.197767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8320 %
|
||
|
||
Double Excitation Contribution (+/-): 33.4231 % / 52.7449 %
|
||
|
||
||T1||/||T2|| : 0.4007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.363457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.576241 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.206118 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.564898 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.348923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.074383
|
||
|
||
|
||
Printed all double excitations greater than 0.185653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8821 % / 96.3048 %
|
||
|
||
||T1||/||T2|| : 0.1701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.063726 |
|
||
| 3 1 | 1 3 | 31 | | 0.076356 |
|
||
| 7 5 | 1 2 | 97 | | -0.123967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.408554 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.252623 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.807165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.033544
|
||
|
||
|
||
Printed all double excitations greater than 0.197167
|
||
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= 0.269278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221594 6.029882
|
||
2 0.272691 7.420306
|
||
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= 0.272691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221435 6.025542
|
||
2 0.272514 7.415477
|
||
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= 0.272514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221443 6.025767
|
||
2 0.272522 7.415701
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.956072460298344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2022 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0301 % / 93.7677 %
|
||
|
||
||T1||/||T2|| : 0.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.109194 |
|
||
| 3 1 | 2 3 | 32 | | 0.045751 |
|
||
| 3 1 | 3 3 | 33 | | 0.038929 |
|
||
| 7 5 | 1 2 | 97 | | -0.072338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635842 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
|
||
Printed all single excitations greater than 0.029679
|
||
|
||
|
||
Printed all double excitations greater than 0.197786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 33.1727 % / 52.4897 %
|
||
|
||
||T1||/||T2|| : 0.4091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.370007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.574721 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.206655 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.562763 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.347590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.075730
|
||
|
||
|
||
Printed all double excitations greater than 0.185108
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223775 6.089235
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223671 6.086397
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223676 6.086523
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.004918836782210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1908 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0401 % / 93.7691 %
|
||
|
||
||T1||/||T2|| : 0.1497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.110381 |
|
||
| 3 1 | 2 3 | 32 | | 0.045879 |
|
||
| 3 1 | 3 3 | 33 | | 0.039093 |
|
||
| 7 5 | 1 2 | 97 | | -0.069400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635877 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9286
|
||
|
||
|
||
Printed all single excitations greater than 0.029603
|
||
|
||
|
||
Printed all double excitations greater than 0.197797
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2417458327 6.5782387339
|
||
2 0.2942461290 8.0068444687
|
||
3 0.3066610713 8.3446722335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.986848624547008
|
||
@@ 4 2 -108.934348328208614
|
||
@@ 4 3 -108.921933385909512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0269 %
|
||
|
||
Double Excitation Contribution : 99.9731 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011023 |
|
||
| 2 3 | 11 1 | 50 | | 0.003525 |
|
||
| 3 2 | 5 1 | 29 | | -0.011023 |
|
||
| 3 2 | 11 1 | 35 | | -0.003525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490986 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490986 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490986 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.003277
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0234 %
|
||
|
||
Double Excitation Contribution : 98.9766 %
|
||
|
||
||T1||/||T2|| : 0.1017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.062317 |
|
||
| 2 3 | 2 1 | 41 | | -0.025523 |
|
||
| 2 3 | 3 1 | 42 | | -0.020385 |
|
||
| 3 2 | 1 1 | 25 | | 0.062317 |
|
||
| 3 2 | 2 1 | 26 | | -0.025523 |
|
||
| 3 2 | 3 1 | 27 | | -0.020385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.290990 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.629538 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.629538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
Printed all single excitations greater than 0.020233
|
||
|
||
Printed all double excitations greater than 0.198974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9632 %
|
||
|
||
Double Excitation Contribution : 99.0368 %
|
||
|
||
||T1||/||T2|| : 0.0986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.062406 |
|
||
| 2 3 | 2 1 | 41 | | -0.023065 |
|
||
| 3 2 | 1 1 | 25 | | 0.062406 |
|
||
| 3 2 | 2 1 | 26 | | -0.023065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.657931 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.657931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.019628
|
||
|
||
Printed all double excitations greater than 0.199034
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.306661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244345 6.648965
|
||
2 0.297569 8.097276
|
||
3 0.309469 8.421093
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244250 6.646383
|
||
2 0.297451 8.094047
|
||
3 0.309367 8.418307
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244254 6.646477
|
||
2 0.297455 8.094164
|
||
3 0.309371 8.418409
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.919223623935252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0269 %
|
||
|
||
Double Excitation Contribution : 99.9731 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011037 |
|
||
| 2 3 | 11 1 | 50 | | 0.003526 |
|
||
| 3 2 | 5 1 | 29 | | -0.011037 |
|
||
| 3 2 | 11 1 | 35 | | -0.003526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490970 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490970 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490970 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.003281
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1295 %
|
||
|
||
Double Excitation Contribution : 98.8705 %
|
||
|
||
||T1||/||T2|| : 0.1069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.065811 |
|
||
| 2 3 | 2 1 | 41 | | -0.026494 |
|
||
| 3 2 | 1 1 | 25 | | 0.065811 |
|
||
| 3 2 | 2 1 | 26 | | -0.026494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.287117 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.626812 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.626812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.021255
|
||
|
||
Printed all double excitations greater than 0.198867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9536 %
|
||
|
||
Double Excitation Contribution : 99.0464 %
|
||
|
||
||T1||/||T2|| : 0.0981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.062223 |
|
||
| 2 3 | 2 1 | 41 | | -0.022761 |
|
||
| 3 2 | 1 1 | 25 | | 0.062223 |
|
||
| 3 2 | 2 1 | 26 | | -0.022761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.655091 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.655091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9312
|
||
|
||
Printed all single excitations greater than 0.019530
|
||
|
||
Printed all double excitations greater than 0.199044
|
||
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= 0.297455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244653 6.657346
|
||
2 0.297954 8.107751
|
||
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= 0.297954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244636 6.656890
|
||
2 0.297934 8.107184
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.930660932104900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0269 %
|
||
|
||
Double Excitation Contribution : 99.9731 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011035 |
|
||
| 2 3 | 11 1 | 50 | | 0.003525 |
|
||
| 3 2 | 5 1 | 29 | | -0.011035 |
|
||
| 3 2 | 11 1 | 35 | | -0.003525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490968 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490968 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490968 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.003281
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1461 %
|
||
|
||
Double Excitation Contribution : 98.8539 %
|
||
|
||
||T1||/||T2|| : 0.1077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.066339 |
|
||
| 2 3 | 2 1 | 41 | | -0.026644 |
|
||
| 3 2 | 1 1 | 25 | | 0.066339 |
|
||
| 3 2 | 2 1 | 26 | | -0.026644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.286653 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.626276 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.626276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9364
|
||
|
||
Printed all single excitations greater than 0.021411
|
||
|
||
Printed all double excitations greater than 0.198851
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246380 6.704332
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.246380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246323 6.702803
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.982270987629775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0270 %
|
||
|
||
Double Excitation Contribution : 99.9730 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011047 |
|
||
| 2 3 | 11 1 | 50 | | 0.003527 |
|
||
| 3 2 | 5 1 | 29 | | -0.011047 |
|
||
| 3 2 | 11 1 | 35 | | -0.003527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490957 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490957 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490957 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.003284
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.395032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1712541782 4.6600632404
|
||
2 0.2233443158 6.0775079875
|
||
3 0.3235794652 8.8050451495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.057340279018831
|
||
@@ 4 2 -109.005250141446083
|
||
@@ 4 3 -108.905014992031752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0643 % / 99.6803 %
|
||
|
||
||T1||/||T2|| : 0.0506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.031119 |
|
||
| 2 3 | 5 1 | 44 | | 0.010759 |
|
||
| 3 2 | 1 1 | 25 | | -0.031119 |
|
||
| 3 2 | 5 1 | 29 | | 0.010759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.480718 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487992 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.480718 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.010107
|
||
|
||
|
||
Printed all double excitations greater than 0.199744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 99.0350 %
|
||
|
||
||T1||/||T2|| : 0.0873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.057257 |
|
||
| 3 2 | 1 1 | 25 | | -0.057257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.460010 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.502018 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.460010 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.502018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.017395
|
||
|
||
|
||
Printed all double excitations greater than 0.199242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1687 %
|
||
|
||
Double Excitation Contribution (+/-): 10.6162 % / 86.2151 %
|
||
|
||
||T1||/||T2|| : 0.1809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.110102 |
|
||
| 2 3 | 2 1 | 41 | | 0.047442 |
|
||
| 3 2 | 1 1 | 25 | | 0.110102 |
|
||
| 3 2 | 2 1 | 26 | | -0.047442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.393006 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.424226 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.204794 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.345574 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.204794 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.424226 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.345574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9305
|
||
|
||
|
||
Printed all single excitations greater than 0.035602
|
||
|
||
|
||
Printed all double excitations greater than 0.196806
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.323579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173956 4.733573
|
||
2 0.226461 6.162316
|
||
3 0.326732 8.890822
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173839 4.730400
|
||
2 0.226328 6.158694
|
||
3 0.326598 8.887187
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173844 4.730535
|
||
2 0.226333 6.158847
|
||
3 0.326603 8.887329
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.901991119485245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0642 % / 99.6818 %
|
||
|
||
||T1||/||T2|| : 0.0505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.031000 |
|
||
| 2 3 | 5 1 | 44 | | 0.010767 |
|
||
| 3 2 | 1 1 | 25 | | -0.031000 |
|
||
| 3 2 | 5 1 | 29 | | 0.010767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.480855 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487845 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.480855 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.010080
|
||
|
||
|
||
Printed all double excitations greater than 0.199746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2031 % / 99.0412 %
|
||
|
||
||T1||/||T2|| : 0.0873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.057188 |
|
||
| 3 2 | 1 1 | 25 | | -0.057188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.461450 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.500998 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.461450 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.500998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.017386
|
||
|
||
|
||
Printed all double excitations greater than 0.199243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3992 %
|
||
|
||
Double Excitation Contribution (+/-): 10.6229 % / 85.9779 %
|
||
|
||
||T1||/||T2|| : 0.1876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.114610 |
|
||
| 2 3 | 2 1 | 41 | | 0.048377 |
|
||
| 3 2 | 1 1 | 25 | | 0.114610 |
|
||
| 3 2 | 2 1 | 26 | | -0.048377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.386056 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.423166 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.204761 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.348993 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.204761 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.423166 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.348992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9304
|
||
|
||
|
||
Printed all single excitations greater than 0.036874
|
||
|
||
|
||
Printed all double excitations greater than 0.196571
|
||
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= 0.226333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177393 4.827110
|
||
2 0.230397 6.269420
|
||
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= 0.230397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177254 4.823318
|
||
2 0.230239 6.265111
|
||
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= 0.230239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177259 4.823466
|
||
2 0.230245 6.265278
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.998349737631358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0639 % / 99.6833 %
|
||
|
||
||T1||/||T2|| : 0.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.030888 |
|
||
| 2 3 | 5 1 | 44 | | 0.010790 |
|
||
| 3 2 | 1 1 | 25 | | -0.030888 |
|
||
| 3 2 | 5 1 | 29 | | 0.010790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481140 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487552 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481140 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.010056
|
||
|
||
|
||
Printed all double excitations greater than 0.199747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 99.0477 %
|
||
|
||
||T1||/||T2|| : 0.0873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.057149 |
|
||
| 3 2 | 1 1 | 25 | | -0.057149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.463299 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499662 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.463299 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.017387
|
||
|
||
|
||
Printed all double excitations greater than 0.199243
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179033 4.871746
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178975 4.870152
|
||
|
||
Converged root to diff. 0.000059 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.049619670010969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0639 % / 99.6838 %
|
||
|
||
||T1||/||T2|| : 0.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.030843 |
|
||
| 2 3 | 5 1 | 44 | | 0.010799 |
|
||
| 3 2 | 1 1 | 25 | | -0.030843 |
|
||
| 3 2 | 5 1 | 29 | | 0.010799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481202 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487482 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481202 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.010047
|
||
|
||
|
||
Printed all double excitations greater than 0.199748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0876303069 2.3845419499
|
||
2 0.1117726331 3.0414880628
|
||
3 0.3813161961 10.3761415186
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.140964150300562
|
||
@@ 5 2 -109.116821824136025
|
||
@@ 5 3 -108.847278261074237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6515 %
|
||
|
||
Double Excitation Contribution : 3.3485 %
|
||
|
||
||T1||/||T2|| : 5.3725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.237850 |
|
||
| 6 2 | 1 1 | 85 | | -0.663459 |
|
||
| 7 3 | 1 1 | 101 | | -0.663459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060228 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4341 %
|
||
|
||
Double Excitation Contribution : 3.5659 %
|
||
|
||
||T1||/||T2|| : 5.2004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692396 |
|
||
| 7 3 | 1 1 | 101 | | -0.692396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072287 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196402
|
||
|
||
Printed all double excitations greater than 0.037767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5477 %
|
||
|
||
Double Excitation Contribution : 7.4523 %
|
||
|
||
||T1||/||T2|| : 3.5240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.910697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097999 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.061719 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.060769 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.055410 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.060769 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.055410 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068239 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9304
|
||
|
||
Printed all single excitations greater than 0.192403
|
||
|
||
Printed all double excitations greater than 0.054598
|
||
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= 0.381316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126628 3.445718
|
||
2 0.135311 3.682009
|
||
3 0.398087 10.832492
|
||
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= 0.398087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125179 3.406290
|
||
2 0.130991 3.564452
|
||
3 0.396338 10.784899
|
||
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= 0.396338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125330 3.410405
|
||
2 0.131453 3.577020
|
||
3 0.396524 10.789964
|
||
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= 0.396524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125314 3.409979
|
||
2 0.131409 3.575811
|
||
3 0.396507 10.789491
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.832087956484941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2923 %
|
||
|
||
Double Excitation Contribution : 3.7077 %
|
||
|
||
||T1||/||T2|| : 5.0961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.691606 |
|
||
| 7 3 | 1 1 | 101 | | -0.691606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071953 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196257
|
||
|
||
Printed all double excitations greater than 0.038511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6089 %
|
||
|
||
Double Excitation Contribution : 3.3911 %
|
||
|
||
||T1||/||T2|| : 5.3375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.313302 |
|
||
| 6 2 | 1 1 | 85 | | -0.645643 |
|
||
| 7 3 | 1 1 | 101 | | -0.645643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060773 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196580
|
||
|
||
Printed all double excitations greater than 0.036830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4910 %
|
||
|
||
Double Excitation Contribution : 7.5090 %
|
||
|
||
||T1||/||T2|| : 3.5096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.892250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.098968 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.061950 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.062729 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.062729 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070722 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9097
|
||
|
||
Printed all single excitations greater than 0.192345
|
||
|
||
Printed all double excitations greater than 0.054805
|
||
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= 0.131409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143798 3.912935
|
||
2 0.181059 4.926857
|
||
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= 0.181059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140925 3.834751
|
||
2 0.174098 4.737439
|
||
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= 0.174098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141341 3.846086
|
||
2 0.175122 4.765310
|
||
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= 0.175122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141283 3.844494
|
||
2 0.174971 4.761192
|
||
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= 0.174971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141291 3.844729
|
||
2 0.174990 4.761717
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.053604575162950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0952 %
|
||
|
||
Double Excitation Contribution : 3.9048 %
|
||
|
||
||T1||/||T2|| : 4.9608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.690517 |
|
||
| 7 3 | 1 1 | 101 | | -0.690517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071315 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196056
|
||
|
||
Printed all double excitations greater than 0.039521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4017 %
|
||
|
||
Double Excitation Contribution : 3.5983 %
|
||
|
||
||T1||/||T2|| : 5.1760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.406978 |
|
||
| 6 2 | 1 1 | 85 | | -0.616066 |
|
||
| 7 3 | 1 1 | 101 | | -0.616066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060068 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196369
|
||
|
||
Printed all double excitations greater than 0.037938
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143243 3.897852
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143134 3.894882
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143140 3.895043
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.085454243224589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0712 %
|
||
|
||
Double Excitation Contribution : 3.9288 %
|
||
|
||
||T1||/||T2|| : 4.9450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.690383 |
|
||
| 7 3 | 1 1 | 101 | | -0.690383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071223 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196032
|
||
|
||
Printed all double excitations greater than 0.039642
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0273777659 0.7449869062
|
||
2 0.0781577274 2.1267799484
|
||
3 0.2436043141 6.6288105854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.201216691331808
|
||
@@ 5 2 -109.150436729844373
|
||
@@ 5 3 -108.984990143143946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.5065 %
|
||
|
||
||T1||/||T2|| : 12.2754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692877 |
|
||
| 7 3 | 1 1 | 101 | | 0.692877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004212 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006985 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005347 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003850 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003866 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006592 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004096 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006985 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006592 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005347 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003850 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003866 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004096 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004212 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004210 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009367 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003963 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005323 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003730 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003472 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005283 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003415 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010980 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003553 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005323 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003730 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003472 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005283 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003553 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004436 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004185 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009367 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004564 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003963 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010980 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004210 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006791 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005061 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003415 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011519 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006237 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003822 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006905 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011519 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006905 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003831 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004541 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003507 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003894 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003398 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003626 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007866 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004042 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003413 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003831 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003485 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014386 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003595 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004440 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003724 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004942 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006494 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003936 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003690 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011636 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005885 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004513 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006957 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003645 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003303 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003327 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011636 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005885 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004513 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004111 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011519 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006905 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011519 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006237 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003822 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006905 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004541 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003507 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003894 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003398 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003626 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007866 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003831 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004042 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003413 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003831 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003485 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011636 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005885 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004513 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004942 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006494 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003936 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004440 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003724 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003690 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006957 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003645 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003303 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003327 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004513 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014386 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003595 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011636 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005885 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004111 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004564 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006791 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005061 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004436 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1051 % / 0.5419 %
|
||
|
||
||T1||/||T2|| : 12.3921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.699370 |
|
||
| 7 3 | 1 1 | 101 | | 0.699370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003700 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006308 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005514 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003447 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003968 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005814 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003807 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006308 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005814 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005514 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003447 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003968 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003807 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003700 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003624 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.006996 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007670 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005270 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005308 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009642 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006501 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003555 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003369 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004681 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005497 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005136 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009303 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003603 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005308 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003555 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004681 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003603 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003369 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005497 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005136 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005678 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006996 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003538 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007670 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003258 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005270 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009303 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003624 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009642 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006501 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011403 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006130 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003791 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006835 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003510 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003500 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003785 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003263 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007012 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003937 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003314 |
|
||
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003225 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006057 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013556 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003344 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003222 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005523 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003888 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003300 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011385 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005777 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004473 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003525 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003959 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011403 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006130 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003791 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006835 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003510 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003500 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003785 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003263 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007012 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003937 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003314 |
|
||
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003225 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003525 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005523 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003888 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003222 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004473 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006057 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013556 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003344 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003300 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011385 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005777 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003959 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005663 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005667 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003774 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008481 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005691 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005412 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006202 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003358 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005663 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005667 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003774 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005678 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008481 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003538 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003258 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005691 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005412 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006202 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.003217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1616 % / 0.9045 %
|
||
|
||
||T1||/||T2|| : 9.6330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.941062 |
|
||
| 5 1 | 2 3 | 58 | | -0.268154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028059 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020651
|
||
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= 0.243604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027462 0.747275
|
||
2 0.078616 2.139253
|
||
3 0.243834 6.635065
|
||
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= 0.243834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027460 0.747233
|
||
2 0.078606 2.138987
|
||
3 0.243829 6.634936
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.984765056512032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 0.5064 %
|
||
|
||
||T1||/||T2|| : 12.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692845 |
|
||
| 7 3 | 1 1 | 101 | | 0.692845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004214 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006994 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005349 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003853 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003866 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006599 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004100 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006994 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006599 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005349 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003853 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003866 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004100 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004214 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004205 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009356 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003957 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005311 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003726 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003470 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005283 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003416 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010971 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003551 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005311 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003726 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003470 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005283 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003551 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004432 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004181 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009356 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004564 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003957 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010971 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004205 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006784 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005056 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003416 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011517 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006237 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003822 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006904 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011517 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006904 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003832 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004543 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003508 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003893 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003397 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003625 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007866 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004041 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003411 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003832 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003486 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014387 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003595 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004441 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003724 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004943 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006492 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003934 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003689 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011634 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005885 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004512 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006954 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003644 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003302 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003326 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011634 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005885 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004512 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004111 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011517 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006904 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011517 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006237 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003822 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006904 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004543 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003508 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003893 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003397 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003625 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007866 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003832 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004041 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003411 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003832 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003486 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011634 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005885 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004512 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004943 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006492 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003934 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004441 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003724 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003689 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006954 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003644 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003302 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003326 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004512 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014387 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003595 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011634 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005885 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004111 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004564 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006784 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005056 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004432 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1050 % / 0.5424 %
|
||
|
||
||T1||/||T2|| : 12.3875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.699355 |
|
||
| 7 3 | 1 1 | 101 | | 0.699355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003704 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006324 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005521 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003452 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003972 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005827 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003816 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006324 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005827 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005521 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003452 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003972 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003816 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003704 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003618 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007075 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007724 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005313 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005288 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009642 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006500 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003554 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003369 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004681 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005494 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005135 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009296 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003603 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005288 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003554 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004681 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003603 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003369 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005494 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005135 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005666 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007075 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003536 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007724 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003250 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005313 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009296 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003618 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009642 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006500 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011403 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006131 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003791 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006835 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003511 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003499 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003785 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003263 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007013 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003938 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003316 |
|
||
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003226 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006032 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013549 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003343 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003227 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005533 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003890 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003290 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011386 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005778 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004473 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003526 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003961 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011403 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006131 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003791 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006835 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003511 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003499 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003785 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003263 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007013 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003938 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003316 |
|
||
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003226 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003526 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005533 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003890 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003227 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004473 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006032 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013549 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003343 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003290 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011386 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005778 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003961 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005664 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005667 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003774 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008477 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005691 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005413 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006203 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003358 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005664 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005667 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003774 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005666 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008477 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003536 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003250 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005691 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005413 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006203 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1616 % / 0.9046 %
|
||
|
||
||T1||/||T2|| : 9.6332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.941014 |
|
||
| 5 1 | 2 3 | 58 | | -0.268239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028064 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020651
|
||
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= 0.078606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.028659 0.779850
|
||
2 0.084993 2.312785
|
||
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= 0.084993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.028610 0.778526
|
||
2 0.084782 2.307044
|
||
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= 0.084782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.028612 0.778559
|
||
2 0.084789 2.307235
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.143805141442286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1514 % / 0.5031 %
|
||
|
||
||T1||/||T2|| : 12.3197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692381 |
|
||
| 7 3 | 1 1 | 101 | | 0.692381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004263 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003242 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007097 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005374 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003881 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003876 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006660 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004147 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007097 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006660 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005374 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003881 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003876 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004147 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004263 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003242 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004162 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009270 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003912 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005040 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003639 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003450 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005294 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003430 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010895 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003524 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005040 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003639 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003450 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005294 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003524 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004387 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004153 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009270 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004568 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003912 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010895 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004162 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006681 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005000 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003430 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011471 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006217 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003814 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006893 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011471 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006893 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003838 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004566 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003523 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003871 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003359 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003612 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007873 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004009 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003364 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003838 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003492 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014242 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003566 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004424 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003704 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004916 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006467 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003924 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003683 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011593 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005876 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004508 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006927 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003635 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003298 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003323 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011593 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005876 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004508 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004108 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011471 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006893 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011471 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006217 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003814 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006893 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004566 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003523 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003871 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003359 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003612 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007873 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003838 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004009 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003364 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003838 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003492 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011593 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005876 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004508 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004916 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006467 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003924 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004424 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003704 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003683 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006927 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003635 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003298 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003323 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004508 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014242 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003566 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011593 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005876 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004108 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004568 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006681 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005000 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004387 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.003236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1028 % / 0.5491 %
|
||
|
||
||T1||/||T2|| : 12.3455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.699118 |
|
||
| 7 3 | 1 1 | 101 | | 0.699118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003759 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006516 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005589 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003495 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004018 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005936 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003925 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006516 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005936 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005589 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003495 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004018 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003925 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003759 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003559 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008171 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.008397 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005858 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004885 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009676 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006493 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003538 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003390 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004686 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005483 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005114 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009178 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003579 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004885 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003538 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004686 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003579 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003390 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005483 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005114 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008171 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003425 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.008397 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005858 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009178 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003559 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009676 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006493 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011378 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006132 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003796 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006836 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003513 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003456 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003790 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003258 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007026 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003955 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003333 |
|
||
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003233 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005579 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013541 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003346 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003240 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005599 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003927 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003463 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011357 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005774 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004475 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003529 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003966 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011378 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006132 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003796 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006836 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003513 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003456 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003790 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003258 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007026 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003955 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003333 |
|
||
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003233 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003529 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005599 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003927 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003240 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003463 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004475 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005579 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013541 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003346 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011357 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005774 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003966 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005660 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005664 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003776 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008436 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005683 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005404 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006197 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003356 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005660 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005664 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003776 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008436 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003425 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005683 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005404 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006197 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003229
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.028612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.028973 0.788395
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.028973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.028971 0.788342
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.199623408382337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1510 % / 0.5021 %
|
||
|
||
||T1||/||T2|| : 12.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692243 |
|
||
| 7 3 | 1 1 | 101 | | 0.692243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004277 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003250 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007126 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005382 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003890 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003880 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006677 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004160 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007126 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006677 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005382 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003890 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003880 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004160 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004277 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003250 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004148 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009242 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003897 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004960 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003612 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003443 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005296 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003434 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010869 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003515 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004960 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003612 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003443 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005296 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003515 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004373 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004145 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009242 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004568 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003897 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010869 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004148 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006650 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004982 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003434 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011456 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006210 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003812 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006890 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011456 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006890 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003838 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004571 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003526 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003864 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003347 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007873 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004000 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003349 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003838 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003493 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014195 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003557 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004416 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003698 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004907 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006459 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003921 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003680 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011580 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005873 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004506 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006918 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003632 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003297 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003322 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011580 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005873 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004506 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004107 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011456 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006890 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011456 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006210 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003812 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006890 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004571 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003526 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003864 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003347 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007873 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003838 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004000 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003349 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003838 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003493 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011580 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005873 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004506 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004907 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006459 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003921 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004416 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003698 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003680 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006918 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003632 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003297 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003322 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004506 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014195 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003557 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011580 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005873 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004107 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004568 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006650 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004982 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004373 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199346
|
||
|
||
|
||
Printed all double excitations greater than 0.003233
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1367202362 3.7203468768
|
||
2 0.2614458620 7.1143038008
|
||
3 0.4855613172 13.2127955607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.091874221002172
|
||
@@ 6 2 -108.967148595221857
|
||
@@ 6 3 -108.743033139983609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5628 %
|
||
|
||
Double Excitation Contribution : 4.4372 %
|
||
|
||
||T1||/||T2|| : 4.6408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.972111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065005 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044983 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.085911 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.044102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195513
|
||
|
||
Printed all double excitations greater than 0.042129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0888 %
|
||
|
||
Double Excitation Contribution : 3.9112 %
|
||
|
||
||T1||/||T2|| : 4.9566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.954244 |
|
||
| 5 2 | 2 1 | 50 | | -0.198438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052404 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.060592 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.042746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196050
|
||
|
||
Printed all double excitations greater than 0.039553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3177 %
|
||
|
||
Double Excitation Contribution : 64.6823 %
|
||
|
||
||T1||/||T2|| : 0.7389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.568196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.246608 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.596709 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.375604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9385
|
||
|
||
Printed all single excitations greater than 0.118857
|
||
|
||
Printed all double excitations greater than 0.160851
|
||
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= 0.485561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141740 3.856932
|
||
2 0.266356 7.247923
|
||
3 0.489869 13.330025
|
||
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= 0.489869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141456 3.849217
|
||
2 0.266072 7.240189
|
||
3 0.489617 13.323166
|
||
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= 0.489617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141472 3.849648
|
||
2 0.266088 7.240618
|
||
3 0.489635 13.323637
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.738959776500664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4402 %
|
||
|
||
Double Excitation Contribution : 4.5598 %
|
||
|
||
||T1||/||T2|| : 4.5750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.971330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065476 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.047272 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089230 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.045008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0750 %
|
||
|
||
Double Excitation Contribution : 3.9250 %
|
||
|
||
||T1||/||T2|| : 4.9475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.953626 |
|
||
| 5 2 | 2 1 | 50 | | -0.200623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052084 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.060420 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.042371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196036
|
||
|
||
Printed all double excitations greater than 0.039623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2670 %
|
||
|
||
Double Excitation Contribution : 63.7330 %
|
||
|
||
||T1||/||T2|| : 0.7544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.575324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.241738 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.591595 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.375314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.120444
|
||
|
||
Printed all double excitations greater than 0.159666
|
||
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= 0.266088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153363 4.173227
|
||
2 0.278231 7.571042
|
||
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= 0.278231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152838 4.158940
|
||
2 0.277681 7.556093
|
||
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= 0.277681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152861 4.159559
|
||
2 0.277705 7.556742
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.950889288202291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1543 %
|
||
|
||
Double Excitation Contribution : 4.8457 %
|
||
|
||
||T1||/||T2|| : 4.4313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.969445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066384 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052136 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.096560 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195094
|
||
|
||
Printed all double excitations greater than 0.044026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0402 %
|
||
|
||
Double Excitation Contribution : 3.9598 %
|
||
|
||
||T1||/||T2|| : 4.9248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.952025 |
|
||
| 5 2 | 2 1 | 50 | | -0.206073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.051185 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.059792 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196000
|
||
|
||
Printed all double excitations greater than 0.039799
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157779 4.293389
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157603 4.288584
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157609 4.288749
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.070985826938738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0443 %
|
||
|
||
Double Excitation Contribution : 4.9557 %
|
||
|
||
||T1||/||T2|| : 4.3794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.968675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066641 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.053869 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099273 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194981
|
||
|
||
Printed all double excitations greater than 0.044523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1008372201 2.7439203400
|
||
2 0.2256679897 6.1407383721
|
||
3 0.4971172465 13.5272483931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.127757237068977
|
||
@@ 6 2 -109.002926467495328
|
||
@@ 6 3 -108.731477210669794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 0.8923 %
|
||
|
||
||T1||/||T2|| : 9.5283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.983727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025491 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.030983 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.021921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.020876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 0.8294 %
|
||
|
||
||T1||/||T2|| : 10.1575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.958459 |
|
||
| 5 2 | 2 1 | 50 | | -0.223387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026372 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021516 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.024582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5314 %
|
||
|
||
Double Excitation Contribution (+/-): 9.1581 % / 71.3105 %
|
||
|
||
||T1||/||T2|| : 0.4927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.146123 |
|
||
| 5 2 | 2 1 | 50 | | 0.101924 |
|
||
| 6 1 | 1 2 | 17 | | 0.384134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.594468 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.259456 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.523848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
|
||
Printed all single excitations greater than 0.088389
|
||
|
||
|
||
Printed all double excitations greater than 0.179409
|
||
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= 0.497117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105198 2.862574
|
||
2 0.229822 6.253780
|
||
3 0.502331 13.669124
|
||
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= 0.502331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104901 2.854504
|
||
2 0.229535 6.245962
|
||
3 0.501964 13.659140
|
||
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= 0.501964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104922 2.855063
|
||
2 0.229554 6.246491
|
||
3 0.501991 13.659873
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.726603339155659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1940 % / 0.9071 %
|
||
|
||
||T1||/||T2|| : 9.4768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.983435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025172 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031886 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.8296 %
|
||
|
||
||T1||/||T2|| : 10.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.957880 |
|
||
| 5 2 | 2 1 | 50 | | -0.225650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026187 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021543 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.024419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.6166 %
|
||
|
||
Double Excitation Contribution (+/-): 8.4926 % / 68.8908 %
|
||
|
||
||T1||/||T2|| : 0.5406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.147802 |
|
||
| 5 2 | 2 1 | 50 | | 0.105644 |
|
||
| 6 1 | 1 2 | 17 | | 0.421512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.575616 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.249840 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.525009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
|
||
Printed all single excitations greater than 0.095114
|
||
|
||
|
||
Printed all double excitations greater than 0.175936
|
||
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= 0.229554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116957 3.182559
|
||
2 0.241532 6.572430
|
||
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= 0.241532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116543 3.171294
|
||
2 0.241110 6.560938
|
||
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= 0.241110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116557 3.171683
|
||
2 0.241124 6.561326
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.987470139188972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.9467 %
|
||
|
||
||T1||/||T2|| : 9.3473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.982550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024190 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034136 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1257 % / 0.8293 %
|
||
|
||
||T1||/||T2|| : 10.1839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.956081 |
|
||
| 5 2 | 2 1 | 50 | | -0.232281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.025554 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021501 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.023854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019545
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120476 3.278311
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120366 3.275336
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120369 3.275419
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.108225009234019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1817 % / 0.9579 %
|
||
|
||
||T1||/||T2|| : 9.3140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.982237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023835 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034739 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1367202362 3.7203468768
|
||
2 0.2614458620 7.1143038008
|
||
3 0.4855613172 13.2127955607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.091874221002172
|
||
@@ 7 2 -108.967148595221857
|
||
@@ 7 3 -108.743033139983609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5628 %
|
||
|
||
Double Excitation Contribution : 4.4372 %
|
||
|
||
||T1||/||T2|| : 4.6408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.972111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065005 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.085911 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044983 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195513
|
||
|
||
Printed all double excitations greater than 0.042129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0888 %
|
||
|
||
Double Excitation Contribution : 3.9112 %
|
||
|
||
||T1||/||T2|| : 4.9566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.954244 |
|
||
| 5 3 | 2 1 | 58 | | -0.198438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052404 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.060592 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.042746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196050
|
||
|
||
Printed all double excitations greater than 0.039553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3177 %
|
||
|
||
Double Excitation Contribution : 64.6823 %
|
||
|
||
||T1||/||T2|| : 0.7389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.568196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.596709 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.246608 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.375604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9385
|
||
|
||
Printed all single excitations greater than 0.118857
|
||
|
||
Printed all double excitations greater than 0.160851
|
||
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= 0.485561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141740 3.856932
|
||
2 0.266356 7.247923
|
||
3 0.489869 13.330025
|
||
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= 0.489869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141456 3.849217
|
||
2 0.266072 7.240189
|
||
3 0.489617 13.323166
|
||
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= 0.489617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141472 3.849648
|
||
2 0.266088 7.240618
|
||
3 0.489635 13.323637
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.738959776500650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4402 %
|
||
|
||
Double Excitation Contribution : 4.5598 %
|
||
|
||
||T1||/||T2|| : 4.5750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.971330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065476 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089230 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.047272 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.045008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0750 %
|
||
|
||
Double Excitation Contribution : 3.9250 %
|
||
|
||
||T1||/||T2|| : 4.9475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.953626 |
|
||
| 5 3 | 2 1 | 58 | | -0.200623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052084 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.060420 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.042371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196036
|
||
|
||
Printed all double excitations greater than 0.039623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2670 %
|
||
|
||
Double Excitation Contribution : 63.7330 %
|
||
|
||
||T1||/||T2|| : 0.7544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.575324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.591595 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.241738 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.375314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.120444
|
||
|
||
Printed all double excitations greater than 0.159666
|
||
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= 0.266088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153363 4.173227
|
||
2 0.278231 7.571042
|
||
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= 0.278231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152838 4.158940
|
||
2 0.277681 7.556093
|
||
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= 0.277681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152861 4.159559
|
||
2 0.277705 7.556742
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.950889288202276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1543 %
|
||
|
||
Double Excitation Contribution : 4.8457 %
|
||
|
||
||T1||/||T2|| : 4.4313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.969445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066384 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.096560 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052136 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195094
|
||
|
||
Printed all double excitations greater than 0.044026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0402 %
|
||
|
||
Double Excitation Contribution : 3.9598 %
|
||
|
||
||T1||/||T2|| : 4.9248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.952025 |
|
||
| 5 3 | 2 1 | 58 | | -0.206073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.051185 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.059792 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196000
|
||
|
||
Printed all double excitations greater than 0.039799
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157779 4.293389
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157603 4.288584
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157609 4.288749
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.070985826938738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0443 %
|
||
|
||
Double Excitation Contribution : 4.9557 %
|
||
|
||
||T1||/||T2|| : 4.3794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.968675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066641 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099273 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.053869 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194981
|
||
|
||
Printed all double excitations greater than 0.044523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1008372201 2.7439203400
|
||
2 0.2256679897 6.1407383721
|
||
3 0.4971172465 13.5272483931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.127757237068963
|
||
@@ 7 2 -109.002926467495328
|
||
@@ 7 3 -108.731477210669794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 0.8923 %
|
||
|
||
||T1||/||T2|| : 9.5283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.983727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025491 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.021921 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.030983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.020876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 0.8294 %
|
||
|
||
||T1||/||T2|| : 10.1575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.958459 |
|
||
| 5 3 | 2 1 | 58 | | -0.223387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026372 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021516 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.024582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.5314 %
|
||
|
||
Double Excitation Contribution (+/-): 9.1581 % / 71.3105 %
|
||
|
||
||T1||/||T2|| : 0.4927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.146123 |
|
||
| 5 3 | 2 1 | 58 | | 0.101924 |
|
||
| 7 1 | 1 2 | 17 | | 0.384134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.594468 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.259456 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.523848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
|
||
Printed all single excitations greater than 0.088389
|
||
|
||
|
||
Printed all double excitations greater than 0.179409
|
||
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= 0.497117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105198 2.862574
|
||
2 0.229822 6.253780
|
||
3 0.502331 13.669124
|
||
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= 0.502331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104901 2.854504
|
||
2 0.229535 6.245962
|
||
3 0.501964 13.659140
|
||
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= 0.501964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104922 2.855063
|
||
2 0.229554 6.246491
|
||
3 0.501991 13.659873
|
||
|
||
Converged root to diff. -0.000027 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.726603339155659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1940 % / 0.9071 %
|
||
|
||
||T1||/||T2|| : 9.4768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.983435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025172 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022419 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.8296 %
|
||
|
||
||T1||/||T2|| : 10.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.957880 |
|
||
| 5 3 | 2 1 | 58 | | -0.225650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026187 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021543 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.024419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.6166 %
|
||
|
||
Double Excitation Contribution (+/-): 8.4926 % / 68.8908 %
|
||
|
||
||T1||/||T2|| : 0.5406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.147802 |
|
||
| 5 3 | 2 1 | 58 | | 0.105644 |
|
||
| 7 1 | 1 2 | 17 | | 0.421512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.575616 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.249840 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.525009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
|
||
Printed all single excitations greater than 0.095114
|
||
|
||
|
||
Printed all double excitations greater than 0.175936
|
||
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= 0.229554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116957 3.182559
|
||
2 0.241532 6.572430
|
||
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= 0.241532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116543 3.171294
|
||
2 0.241110 6.560938
|
||
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= 0.241110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116557 3.171683
|
||
2 0.241124 6.561326
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.987470139188972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.9467 %
|
||
|
||
||T1||/||T2|| : 9.3473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.982550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024190 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023684 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1257 % / 0.8293 %
|
||
|
||
||T1||/||T2|| : 10.1839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.956081 |
|
||
| 5 3 | 2 1 | 58 | | -0.232281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.025554 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021501 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.023854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019545
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120476 3.278311
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120366 3.275336
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120369 3.275419
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.108225009234005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1817 % / 0.9579 %
|
||
|
||
||T1||/||T2|| : 9.3140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.982237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023835 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024042 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0645262687 1.7558490905
|
||
2 0.0901476944 2.4530435467
|
||
3 0.6279674786 17.0878643325
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.164068188467212
|
||
@@ 8 2 -109.138446762860369
|
||
@@ 8 3 -108.600626978580095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8314 %
|
||
|
||
Double Excitation Contribution : 2.1686 %
|
||
|
||
||T1||/||T2|| : 6.7166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.697080 |
|
||
| 7 2 | 1 1 | 25 | | -0.697080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007657 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007657 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006094 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007846 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.005969 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006094 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007846 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.005969 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009730 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006671 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008809 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006599 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010907 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007223 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006324 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.010164 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010938 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007511 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.007950 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010938 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011845 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006631 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010907 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007223 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006324 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007511 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.007950 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010938 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.010164 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010938 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011845 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006631 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008809 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006599 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009730 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006671 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006170 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021492 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013172 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021492 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013172 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006906 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.005894 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007683 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006430 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006755 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013407 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006042 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006061 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006042 |
|
||
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006061 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006773 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006773 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022148 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022148 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011418 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008670 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011418 |
|
||
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008670 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007472 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005919 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006170 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021492 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013172 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021492 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013172 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006042 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006061 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006906 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.005894 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007683 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006430 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006755 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013407 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006042 |
|
||
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006061 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022148 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006773 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006773 |
|
||
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008670 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011418 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008670 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022148 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011418 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007472 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005919 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010907 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007223 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006628 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010938 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012939 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008523 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013860 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008818 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.007018 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006324 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008594 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.019567 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007876 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011845 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006631 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007149 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006732 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009282 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010938 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006857 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006470 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007189 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006675 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010907 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007223 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009282 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010938 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.007018 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006324 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.019567 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007876 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011845 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006628 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010938 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006631 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007149 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013860 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008594 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006857 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006732 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006470 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012939 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008523 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008818 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007189 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.197820
|
||
|
||
Printed all double excitations greater than 0.005890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6011 %
|
||
|
||
Double Excitation Contribution : 3.3989 %
|
||
|
||
||T1||/||T2|| : 5.3312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.693377 |
|
||
| 7 2 | 1 1 | 25 | | 0.693377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072511 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196572
|
||
|
||
Printed all double excitations greater than 0.036872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.2847 %
|
||
|
||
Double Excitation Contribution : 26.7153 %
|
||
|
||
||T1||/||T2|| : 1.6563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.600322 |
|
||
| 7 2 | 2 1 | 26 | | 0.600316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.180852 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.129586 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.129585 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.180853 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.208031 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.208032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.171213
|
||
|
||
Printed all double excitations greater than 0.103374
|
||
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= 0.627967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074198 2.019023
|
||
2 0.098975 2.693250
|
||
3 0.631102 17.173168
|
||
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= 0.631102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.073686 2.005095
|
||
2 0.098507 2.680514
|
||
3 0.630931 17.168504
|
||
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= 0.630931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.073713 2.005828
|
||
2 0.098532 2.681193
|
||
3 0.630940 17.168741
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.597654797814045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8028 %
|
||
|
||
Double Excitation Contribution : 2.1972 %
|
||
|
||
||T1||/||T2|| : 6.6718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.696822 |
|
||
| 7 2 | 1 1 | 25 | | -0.696822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007956 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007956 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006145 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007975 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006082 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006145 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007975 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006082 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010011 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006759 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008999 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006674 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010946 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007240 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006346 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012599 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.005967 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010872 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.009452 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.009296 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.006678 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010872 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011887 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006641 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010946 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007240 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006346 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.009452 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.009296 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.006678 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010872 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012599 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.005967 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010872 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011887 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006641 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008999 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006674 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010011 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006759 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006189 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021564 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013206 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021564 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013206 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006934 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007623 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006353 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006777 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013471 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006091 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006082 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006091 |
|
||
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006082 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006932 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006932 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022213 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022213 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011443 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008697 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011443 |
|
||
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008697 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007495 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005951 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006189 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021564 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013206 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021564 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013206 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006091 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006082 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006934 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007623 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006353 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006777 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013471 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006091 |
|
||
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006082 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022213 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006932 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006932 |
|
||
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008697 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011443 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008697 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022213 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011443 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007495 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005951 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010946 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007240 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010872 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013060 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008534 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014072 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008855 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.006787 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006346 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008619 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.018675 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007578 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011887 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006641 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007135 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006784 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.007352 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010872 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006876 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006473 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007266 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006679 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010946 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007240 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.007352 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010872 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.006787 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006346 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.018675 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007578 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011887 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010872 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006641 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007135 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014072 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008619 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006876 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006784 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006473 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013060 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008534 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008855 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007266 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197791
|
||
|
||
Printed all double excitations greater than 0.005929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5457 %
|
||
|
||
Double Excitation Contribution : 3.4543 %
|
||
|
||
||T1||/||T2|| : 5.2867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.693039 |
|
||
| 7 2 | 1 1 | 25 | | 0.693039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072468 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196515
|
||
|
||
Printed all double excitations greater than 0.037172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.4601 %
|
||
|
||
Double Excitation Contribution : 26.5399 %
|
||
|
||
||T1||/||T2|| : 1.6637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.600880 |
|
||
| 7 2 | 2 1 | 26 | | 0.600878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.181851 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.128946 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.128945 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.181852 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.207223 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.207223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.171418
|
||
|
||
Printed all double excitations greater than 0.103034
|
||
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= 0.098532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124105 3.377074
|
||
2 0.145586 3.961592
|
||
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= 0.145586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121386 3.303070
|
||
2 0.142999 3.891206
|
||
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= 0.142999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121538 3.307218
|
||
2 0.143144 3.895144
|
||
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= 0.143144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121530 3.306993
|
||
2 0.143136 3.894929
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.085458435191001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4536 %
|
||
|
||
Double Excitation Contribution : 2.5464 %
|
||
|
||
||T1||/||T2|| : 6.1863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.694557 |
|
||
| 7 2 | 1 1 | 25 | | -0.694557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008280 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009589 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008280 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009589 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006516 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008770 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006737 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006516 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008770 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006737 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011478 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007222 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009951 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007054 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011088 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007303 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006446 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025057 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011692 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011729 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010577 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019323 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015926 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011762 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010577 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012032 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006662 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011088 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007303 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006446 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019323 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015926 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011762 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010577 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025057 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011692 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011729 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010577 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012032 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006662 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009951 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007054 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011478 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007222 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021828 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013348 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021828 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013348 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007067 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007216 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006833 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013763 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.007018 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007715 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007715 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022442 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022442 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011547 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008821 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011547 |
|
||
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008821 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007597 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021828 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013348 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021828 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013348 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007067 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007216 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006833 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013763 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022442 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.007018 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007715 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007715 |
|
||
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008821 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011547 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008821 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022442 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011547 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007597 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011088 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007303 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.008604 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007861 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010577 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013512 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008514 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015039 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009023 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006446 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008682 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013570 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012032 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006662 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006994 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006963 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012095 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010577 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006904 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006431 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007581 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006646 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011088 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007303 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012095 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010577 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006446 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.013570 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012032 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.008604 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007861 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010577 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006662 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006994 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015039 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008682 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006904 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006963 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006431 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013512 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008514 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009023 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007581 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.197437
|
||
|
||
Printed all double excitations greater than 0.006383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0710 %
|
||
|
||
Double Excitation Contribution : 3.9290 %
|
||
|
||
||T1||/||T2|| : 4.9448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.690385 |
|
||
| 7 2 | 1 1 | 25 | | 0.690385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071228 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196032
|
||
|
||
Printed all double excitations greater than 0.039644
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122801 3.341574
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122730 3.339660
|
||
|
||
Converged root to diff. 0.000070 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.105864203628371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4404 %
|
||
|
||
Double Excitation Contribution : 2.5596 %
|
||
|
||
||T1||/||T2|| : 6.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.694477 |
|
||
| 7 2 | 1 1 | 25 | | -0.694477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008348 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009629 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008348 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009629 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006528 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008792 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006755 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006528 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008792 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006755 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011515 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007234 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009974 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007063 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011090 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007304 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006449 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025371 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011873 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011874 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010570 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019574 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.016088 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011889 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010570 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012033 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006662 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011090 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007304 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006449 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019574 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.016088 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011889 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010570 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025371 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011873 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011874 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010570 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012033 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006662 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009974 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007063 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011515 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007234 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021830 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013350 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021830 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013350 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007069 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007201 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006832 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013769 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.007051 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007735 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007735 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022443 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022443 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011548 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008823 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011548 |
|
||
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008823 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007601 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021830 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013350 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021830 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013350 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007069 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007201 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006832 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013769 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022443 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.007051 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007735 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007735 |
|
||
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008823 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011548 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008823 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022443 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011548 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007601 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011090 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007304 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.008946 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008053 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010570 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013521 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008511 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015062 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009026 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006449 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008682 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013424 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012033 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006662 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006988 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006965 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012268 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010570 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006902 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006428 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007586 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006643 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011090 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007304 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012268 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010570 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006449 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.013424 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012033 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.008946 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008053 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010570 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006662 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006988 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015062 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008682 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006902 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006965 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006428 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013521 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008511 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009026 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007586 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.197424
|
||
|
||
Printed all double excitations greater than 0.006399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0468468279 1.2747670341
|
||
2 0.0773538165 2.1049044221
|
||
3 0.5957271758 16.2105610650
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.181747629275350
|
||
@@ 8 2 -109.151240640668348
|
||
@@ 8 3 -108.632867281413638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1170 % / 0.5141 %
|
||
|
||
||T1||/||T2|| : 12.5483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.700366 |
|
||
| 7 2 | 1 1 | 25 | | 0.700366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005330 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005210 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003238 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005330 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005210 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003238 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003487 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005181 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003230 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003742 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003487 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005181 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003230 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003742 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005375 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003669 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009643 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004438 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004654 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007137 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.009643 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004054 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004438 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003762 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004654 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005375 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003669 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011409 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006803 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006087 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003755 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003480 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003655 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003740 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003258 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006918 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003187 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003811 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003210 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.008213 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013355 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003287 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005129 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003662 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003494 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004214 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005414 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003438 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011410 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005768 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004444 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003906 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006087 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003755 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011409 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006803 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003187 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003480 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003655 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003740 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003258 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006918 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003811 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003210 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011410 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005129 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003662 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003438 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003494 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005768 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004444 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.008213 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013355 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003287 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004214 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005414 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003906 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005638 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005637 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003753 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005748 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003865 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007057 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004631 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004297 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.007253 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003584 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006184 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003681 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.008630 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003584 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003836 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003447 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005638 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005637 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003753 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.008630 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007253 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003584 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006184 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007137 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004054 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003762 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005748 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003681 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007057 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004297 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003584 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003865 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004631 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003836 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199368
|
||
|
||
|
||
Printed all double excitations greater than 0.003178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.9473 %
|
||
|
||
||T1||/||T2|| : 9.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.700220 |
|
||
| 7 2 | 1 1 | 25 | | -0.700220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037438 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8440 % / 95.8951 %
|
||
|
||
||T1||/||T2|| : 0.1836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | -0.076604 |
|
||
| 7 2 | 2 1 | 26 | | -0.076604 |
|
||
| 8 1 | 1 3 | 17 | | -0.128620 |
|
||
| 8 1 | 2 3 | 18 | | 0.037628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.670272 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.670272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.036116
|
||
|
||
|
||
Printed all double excitations greater than 0.196712
|
||
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= 0.595727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056313 1.532367
|
||
2 0.086833 2.362859
|
||
3 0.601940 16.379609
|
||
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= 0.601940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055735 1.516628
|
||
2 0.086249 2.346951
|
||
3 0.601533 16.368541
|
||
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= 0.601533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055771 1.517614
|
||
2 0.086286 2.347949
|
||
3 0.601559 16.369249
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.627035620518171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1134 % / 0.5203 %
|
||
|
||
||T1||/||T2|| : 12.5220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.700115 |
|
||
| 7 2 | 1 1 | 25 | | 0.700115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005600 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005380 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003396 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005600 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005380 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003396 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003539 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005271 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003287 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003804 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003539 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005271 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003287 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003804 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005446 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003693 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010424 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004956 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005048 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006737 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010424 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003909 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004956 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003632 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005048 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005446 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003693 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011420 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006815 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006103 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003766 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003490 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003617 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003755 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003263 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006948 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003198 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003853 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003241 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007630 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013438 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003309 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005242 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003732 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003504 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003972 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005418 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003447 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011416 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005774 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004454 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003924 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006103 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003766 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011420 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006815 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003198 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003490 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003617 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003755 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003263 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006948 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003853 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003241 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011416 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005242 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003732 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003447 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003504 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005774 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004454 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.007630 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013438 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003309 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003972 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005418 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003924 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005650 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005651 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003760 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005729 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003891 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007086 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004648 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004281 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.006723 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003413 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006196 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003358 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003665 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007745 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003582 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003853 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003443 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005650 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005651 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003760 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.007745 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006723 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003413 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006196 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006737 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003909 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003632 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005729 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003358 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003665 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007086 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004281 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003582 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003891 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004648 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003853 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.003184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 0.9543 %
|
||
|
||
||T1||/||T2|| : 9.5586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.699991 |
|
||
| 7 2 | 1 1 | 25 | | -0.699991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037208 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8413 % / 95.7178 %
|
||
|
||
||T1||/||T2|| : 0.1888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | -0.080307 |
|
||
| 7 2 | 2 1 | 26 | | -0.080307 |
|
||
| 8 1 | 1 3 | 17 | | -0.130621 |
|
||
| 8 1 | 2 3 | 18 | | 0.037853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.669106 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.669106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.037099
|
||
|
||
|
||
Printed all double excitations greater than 0.196529
|
||
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= 0.086286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084733 2.305697
|
||
2 0.116332 3.165548
|
||
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= 0.116332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083677 2.276956
|
||
2 0.115202 3.134819
|
||
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= 0.115202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083716 2.278026
|
||
2 0.115244 3.135947
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.113350517812620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1032 % / 0.5480 %
|
||
|
||
||T1||/||T2|| : 12.3523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.699161 |
|
||
| 7 2 | 1 1 | 25 | | 0.699161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006484 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005917 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003906 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006484 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005917 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003906 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003750 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005578 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003488 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004010 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003750 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005578 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003488 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004010 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005613 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003748 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004543 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004118 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012643 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006430 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006186 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005402 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012643 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003446 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006430 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006186 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004543 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004118 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005613 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003748 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011383 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006836 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006133 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003796 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003513 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003463 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003790 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003259 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007024 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003232 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003953 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003330 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005657 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013547 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003346 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003238 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005588 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003922 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003528 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005406 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003463 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011363 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005775 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004475 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003965 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006133 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003796 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011383 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006836 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003232 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003513 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003463 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003790 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003259 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007024 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003953 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003330 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011363 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005588 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003238 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003922 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003463 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003528 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005775 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004475 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005657 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013547 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003346 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005406 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003965 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005661 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005665 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003776 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003785 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005684 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003914 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007074 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004685 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004190 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004953 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006198 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003583 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005006 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003542 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003855 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003401 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005661 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005665 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003776 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005006 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004953 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006198 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005402 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003785 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003446 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005684 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003583 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007074 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004190 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003542 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003914 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004685 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003855 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199348
|
||
|
||
|
||
Printed all double excitations greater than 0.003228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.9757 %
|
||
|
||
||T1||/||T2|| : 9.5078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.699133 |
|
||
| 7 2 | 1 1 | 25 | | -0.699133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.035947 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.035947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198903
|
||
|
||
|
||
Printed all double excitations greater than 0.020920
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084822 2.308137
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.084822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084786 2.307136
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.143808764894317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1028 % / 0.5491 %
|
||
|
||
||T1||/||T2|| : 12.3447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.699119 |
|
||
| 7 2 | 1 1 | 25 | | 0.699119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006517 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005939 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003926 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006517 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005939 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003926 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003758 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005589 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003496 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004018 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003758 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005589 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003496 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004018 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005614 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003748 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004634 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004182 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012716 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006484 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006228 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005352 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012716 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003426 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006484 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006228 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004634 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004182 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005614 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003748 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011379 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006836 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006133 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003796 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003514 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003459 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003790 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003257 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007026 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003234 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003954 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003333 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005581 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013539 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003344 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003240 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005601 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003925 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003529 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005404 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003464 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011358 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005775 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004476 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003967 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006133 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003796 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011379 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006836 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003234 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003514 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003459 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003790 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003257 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007026 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003954 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003333 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011358 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005601 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003240 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003925 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003464 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003529 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005775 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004476 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005581 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013539 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003344 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005404 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003967 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005660 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005664 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003776 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003891 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005683 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003911 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007067 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004686 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004184 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004888 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006197 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003579 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004898 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003538 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003851 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003397 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005660 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005664 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003776 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004898 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004888 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006197 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005352 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003891 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003426 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005683 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003579 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007067 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004184 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003538 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003911 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004686 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003851 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003230
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
Total MP2 energy: -109.3047679963
|
||
Total CC2 energy: -109.3700319816
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5420086 | 14.74880 | 118957.142 | 90.75 |
|
||
| ^1Ag | 2 | 0.5773737 | 15.71114 | 126718.886 | 80.84 |
|
||
| ^1Ag | 3 | 0.6151387 | 16.73877 | 135007.331 | 68.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5168418 | 14.06398 | 113433.659 | 95.81 |
|
||
| ^3Ag | 2 | 0.5437873 | 14.79720 | 119347.513 | 95.59 |
|
||
| ^3Ag | 3 | 0.6199064 | 16.86851 | 136053.722 | 93.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4454162 | 12.12039 | 97757.547 | 74.86 |
|
||
| ^1B3u | 2 | 0.5788835 | 15.75222 | 127050.246 | 94.40 |
|
||
| ^1B3u | 3 | 0.6307102 | 17.16250 | 138424.880 | 90.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3977288 | 10.82275 | 87291.388 | 94.08 |
|
||
| ^3B3u | 2 | 0.5626754 | 15.31118 | 123492.980 | 98.22 |
|
||
| ^3B3u | 3 | 0.6180273 | 16.81738 | 135641.315 | 95.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4454162 | 12.12039 | 97757.547 | 74.86 |
|
||
| ^1B2u | 2 | 0.5788835 | 15.75222 | 127050.246 | 94.40 |
|
||
| ^1B2u | 3 | 0.6307102 | 17.16250 | 138424.880 | 90.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3977288 | 10.82275 | 87291.388 | 94.08 |
|
||
| ^3B2u | 2 | 0.5626754 | 15.31118 | 123492.980 | 98.22 |
|
||
| ^3B2u | 3 | 0.6180273 | 16.81738 | 135641.315 | 95.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6237372 | 16.97275 | 136894.498 | 69.96 |
|
||
| ^1B1g | 2 | 0.6319359 | 17.19585 | 138693.888 | 71.54 |
|
||
| ^1B1g | 3 | 0.8146252 | 22.16708 | 178789.573 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6273454 | 17.07094 | 137686.409 | 91.78 |
|
||
| ^3B1g | 2 | 0.6311423 | 17.17425 | 138519.715 | 90.17 |
|
||
| ^3B1g | 3 | 0.8151325 | 22.18088 | 178900.901 | 0.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2885292 | 7.85128 | 63324.829 | 96.50 |
|
||
| ^1B1u | 2 | 0.3418754 | 9.30290 | 75032.970 | 95.31 |
|
||
| ^1B1u | 3 | 0.4617287 | 12.56428 | 101337.739 | 92.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1649713 | 4.48910 | 36207.008 | 99.21 |
|
||
| ^3B1u | 2 | 0.2139577 | 5.82209 | 46958.289 | 99.17 |
|
||
| ^3B1u | 3 | 0.3319719 | 9.03341 | 72859.403 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2473797 | 6.73154 | 54293.575 | 93.28 |
|
||
| ^1B2g | 2 | 0.4127487 | 11.23146 | 90587.858 | 96.86 |
|
||
| ^1B2g | 3 | 0.6384836 | 17.37402 | 140130.950 | 85.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2137133 | 5.81544 | 46904.656 | 98.13 |
|
||
| ^3B2g | 2 | 0.3707320 | 10.08813 | 81366.268 | 99.10 |
|
||
| ^3B2g | 3 | 0.6308234 | 17.16558 | 138449.723 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2473797 | 6.73154 | 54293.575 | 93.28 |
|
||
| ^1B3g | 2 | 0.4127487 | 11.23146 | 90587.858 | 96.86 |
|
||
| ^1B3g | 3 | 0.6384836 | 17.37402 | 140130.950 | 85.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2137133 | 5.81544 | 46904.656 | 98.13 |
|
||
| ^3B3g | 2 | 0.3707320 | 10.08813 | 81366.268 | 99.10 |
|
||
| ^3B3g | 3 | 0.6308234 | 17.16558 | 138449.723 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2571120 | 6.99637 | 56429.567 | 97.09 |
|
||
| ^1Au | 2 | 0.2885293 | 7.85128 | 63324.858 | 96.50 |
|
||
| ^1Au | 3 | 0.7508670 | 20.43213 | 164796.266 | 91.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2139561 | 5.82204 | 46957.937 | 99.17 |
|
||
| ^3Au | 2 | 0.2538889 | 6.90867 | 55722.174 | 98.91 |
|
||
| ^3Au | 3 | 0.7487693 | 20.37505 | 164335.873 | 97.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8280233550
|
||
2 ^1Ag -108.7926582480
|
||
3 ^1Ag -108.7548933157
|
||
1 ^3Ag -108.8531901972
|
||
2 ^3Ag -108.8262446978
|
||
3 ^3Ag -108.7501256038
|
||
1 ^1B3u -108.9246158191
|
||
2 ^1B3u -108.7911484605
|
||
3 ^1B3u -108.7393218130
|
||
1 ^3B3u -108.9723031477
|
||
2 ^3B3u -108.8073565596
|
||
3 ^3B3u -108.7520046703
|
||
1 ^1B2u -108.9246158191
|
||
2 ^1B2u -108.7911484605
|
||
3 ^1B2u -108.7393218130
|
||
1 ^3B2u -108.9723031477
|
||
2 ^3B2u -108.8073565596
|
||
3 ^3B2u -108.7520046703
|
||
1 ^1B1g -108.7462947501
|
||
2 ^1B1g -108.7380961254
|
||
3 ^1B1g -108.5554067388
|
||
1 ^3B1g -108.7426865362
|
||
2 ^3B1g -108.7388897139
|
||
3 ^3B1g -108.5548994924
|
||
1 ^1B1u -109.0815028267
|
||
2 ^1B1u -109.0281566133
|
||
3 ^1B1u -108.9083032647
|
||
1 ^3B1u -109.2050607138
|
||
2 ^3B1u -109.1560742704
|
||
3 ^3B1u -109.0380601130
|
||
1 ^1B2g -109.1226522509
|
||
2 ^1B2g -108.9572833286
|
||
3 ^1B2g -108.7315483885
|
||
1 ^3B2g -109.1563186419
|
||
2 ^3B2g -108.9992999844
|
||
3 ^3B2g -108.7392086216
|
||
1 ^1B3g -109.1226522509
|
||
2 ^1B3g -108.9572833286
|
||
3 ^1B3g -108.7315483885
|
||
1 ^3B3g -109.1563186419
|
||
2 ^3B3g -108.9992999844
|
||
3 ^3B3g -108.7392086216
|
||
1 ^1Au -109.1129199544
|
||
2 ^1Au -109.0815026949
|
||
3 ^1Au -108.6191649402
|
||
1 ^3Au -109.1560758740
|
||
2 ^3Au -109.1161430740
|
||
3 ^3Au -108.6212626442
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
Total RSTAR energy: -109.3700319816
|
||
Total CCSD energy: -109.1597668651
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2412230 | 6.56401 | 52942.323 | 1.19 |
|
||
| ^1Ag | 2 | 0.3042167 | 8.27816 | 66767.856 | 0.04 |
|
||
| ^1Ag | 3 | 0.3694381 | 10.05292 | 81082.284 | 8.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4254099 | 11.57599 | 93366.675 | 13.35 |
|
||
| ^3Ag | 2 | 0.4316245 | 11.74510 | 94730.633 | 1.67 |
|
||
| ^3Ag | 3 | 0.5176842 | 14.08690 | 113618.552 | 97.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3449349 | 9.38616 | 75704.455 | 17.96 |
|
||
| ^1B3u | 2 | 0.4378496 | 11.91450 | 96096.890 | 9.78 |
|
||
| ^1B3u | 3 | 0.4647005 | 12.64514 | 101989.972 | 37.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3106646 | 8.45361 | 68183.005 | 2.52 |
|
||
| ^3B3u | 2 | 0.3553930 | 9.67074 | 77999.751 | 65.98 |
|
||
| ^3B3u | 3 | 0.3985090 | 10.84398 | 87462.612 | 77.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3449349 | 9.38616 | 75704.455 | 17.96 |
|
||
| ^1B2u | 2 | 0.4378496 | 11.91450 | 96096.890 | 9.78 |
|
||
| ^1B2u | 3 | 0.4647005 | 12.64514 | 101989.972 | 37.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3106646 | 8.45361 | 68183.005 | 2.52 |
|
||
| ^3B2u | 2 | 0.3553930 | 9.67074 | 77999.751 | 65.98 |
|
||
| ^3B2u | 3 | 0.3985090 | 10.84398 | 87462.612 | 77.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3042167 | 8.27816 | 66767.845 | 0.03 |
|
||
| ^1B1g | 2 | 0.3694395 | 10.05296 | 81082.596 | 4.61 |
|
||
| ^1B1g | 3 | 0.3818061 | 10.38947 | 83796.749 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2411160 | 6.56110 | 52918.836 | 0.25 |
|
||
| ^3B1g | 2 | 0.3016369 | 8.20796 | 66201.645 | 0.93 |
|
||
| ^3B1g | 3 | 0.3950316 | 10.74936 | 86699.411 | 10.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1756093 | 4.77857 | 38541.795 | 94.59 |
|
||
| ^1B1u | 2 | 0.2663418 | 7.24753 | 58455.270 | 94.96 |
|
||
| ^1B1u | 3 | 0.5307280 | 14.44184 | 116481.340 | 93.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0161450 | 0.43933 | 3543.429 | 99.43 |
|
||
| ^3B1u | 2 | 0.0930802 | 2.53284 | 20428.740 | 99.28 |
|
||
| ^3B1u | 3 | 0.2541070 | 6.91460 | 55770.032 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1756042 | 4.77843 | 38540.666 | 94.64 |
|
||
| ^1B2g | 2 | 0.3052850 | 8.30723 | 67002.315 | 95.86 |
|
||
| ^1B2g | 3 | 0.5553796 | 15.11265 | 121891.739 | 57.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1308548 | 3.56074 | 28719.316 | 98.84 |
|
||
| ^3B2g | 2 | 0.2585207 | 7.03471 | 56738.728 | 99.05 |
|
||
| ^3B2g | 3 | 0.5670821 | 15.43109 | 124460.126 | 89.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1756042 | 4.77843 | 38540.666 | 94.64 |
|
||
| ^1B3g | 2 | 0.3052850 | 8.30723 | 67002.315 | 95.86 |
|
||
| ^1B3g | 3 | 0.5553796 | 15.11265 | 121891.739 | 57.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1308548 | 3.56074 | 28719.316 | 98.84 |
|
||
| ^3B3g | 2 | 0.2585207 | 7.03471 | 56738.728 | 99.05 |
|
||
| ^3B3g | 3 | 0.5670821 | 15.43109 | 124460.126 | 89.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1518335 | 4.13160 | 33323.600 | 96.28 |
|
||
| ^1Au | 2 | 0.1756097 | 4.77858 | 38541.864 | 94.59 |
|
||
| ^1Au | 3 | 0.6828392 | 18.58100 | 149865.882 | 82.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0930802 | 2.53284 | 20428.734 | 99.28 |
|
||
| ^3Au | 2 | 0.1338787 | 3.64302 | 29382.974 | 98.84 |
|
||
| ^3Au | 3 | 0.6859020 | 18.66434 | 150538.092 | 94.94 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9185438881
|
||
2 ^1Ag -108.8555501271
|
||
3 ^1Ag -108.7903287908
|
||
1 ^3Ag -108.7343569862
|
||
2 ^3Ag -108.7281423368
|
||
3 ^3Ag -108.6420826451
|
||
1 ^1B3u -108.8148319862
|
||
2 ^1B3u -108.7219172154
|
||
3 ^1B3u -108.6950663574
|
||
1 ^3B3u -108.8491022332
|
||
2 ^3B3u -108.8043738448
|
||
3 ^3B3u -108.7612578798
|
||
1 ^1B2u -108.8148319862
|
||
2 ^1B2u -108.7219172154
|
||
3 ^1B2u -108.6950663574
|
||
1 ^3B2u -108.8491022332
|
||
2 ^3B2u -108.8043738448
|
||
3 ^3B2u -108.7612578798
|
||
1 ^1B1g -108.8555501749
|
||
2 ^1B1g -108.7903273714
|
||
3 ^1B1g -108.7779607816
|
||
1 ^3B1g -108.9186509066
|
||
2 ^3B1g -108.8581299712
|
||
3 ^3B1g -108.7647352802
|
||
1 ^1B1u -108.9841575254
|
||
2 ^1B1u -108.8934250566
|
||
3 ^1B1u -108.6290388257
|
||
1 ^3B1u -109.1436218166
|
||
2 ^3B1u -109.0666866756
|
||
3 ^3B1u -108.9056599005
|
||
1 ^1B2g -108.9841626670
|
||
2 ^1B2g -108.8544818511
|
||
3 ^1B2g -108.6043872333
|
||
1 ^3B2g -109.0289120308
|
||
2 ^3B2g -108.9012461981
|
||
3 ^3B2g -108.5926848013
|
||
1 ^1B3g -108.9841626670
|
||
2 ^1B3g -108.8544818511
|
||
3 ^1B3g -108.6043872333
|
||
1 ^3B3g -109.0289120308
|
||
2 ^3B3g -108.9012461981
|
||
3 ^3B3g -108.5926848013
|
||
1 ^1Au -109.0079333694
|
||
2 ^1Au -108.9841572121
|
||
3 ^1Au -108.4769276572
|
||
1 ^3Au -109.0666867022
|
||
2 ^3Au -109.0258881818
|
||
3 ^3Au -108.4738648416
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
Total RSTAR energy: -109.1597668651
|
||
Total CC3 energy: -109.2285944572
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1751589 | 4.76632 | 38442.931 | 0.89 |
|
||
| ^1Ag | 2 | 0.2463235 | 6.70280 | 54061.748 | 0.04 |
|
||
| ^1Ag | 3 | 0.2979411 | 8.10739 | 65390.508 | 2.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3310813 | 9.00918 | 72663.940 | 5.55 |
|
||
| ^3Ag | 2 | 0.3470520 | 9.44377 | 76169.120 | 1.38 |
|
||
| ^3Ag | 3 | 0.4866873 | 13.24343 | 106815.509 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2621313 | 7.13296 | 57531.173 | 7.17 |
|
||
| ^1B3u | 2 | 0.3517407 | 9.57135 | 77198.164 | 1.15 |
|
||
| ^1B3u | 3 | 0.3984572 | 10.84257 | 87451.237 | 7.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2236756 | 6.08652 | 49091.124 | 2.19 |
|
||
| ^3B3u | 2 | 0.2725220 | 7.41570 | 59811.664 | 14.34 |
|
||
| ^3B3u | 3 | 0.3311982 | 9.01236 | 72689.593 | 2.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2621313 | 7.13296 | 57531.173 | 7.17 |
|
||
| ^1B2u | 2 | 0.3517407 | 9.57135 | 77198.164 | 1.15 |
|
||
| ^1B2u | 3 | 0.3984572 | 10.84257 | 87451.237 | 7.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2236756 | 6.08652 | 49091.124 | 2.19 |
|
||
| ^3B2u | 2 | 0.2725220 | 7.41570 | 59811.664 | 14.34 |
|
||
| ^3B2u | 3 | 0.3311982 | 9.01236 | 72689.593 | 2.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2463235 | 6.70280 | 54061.752 | 0.03 |
|
||
| ^1B1g | 2 | 0.2979335 | 8.10718 | 65388.850 | 1.15 |
|
||
| ^1B1g | 3 | 0.3093708 | 8.41841 | 67899.049 | 0.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1789748 | 4.87015 | 39280.425 | 0.25 |
|
||
| ^3B1g | 2 | 0.2302447 | 6.26528 | 50532.874 | 0.76 |
|
||
| ^3B1g | 3 | 0.3266033 | 8.88733 | 71681.146 | 3.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1431402 | 3.89504 | 31415.645 | 96.07 |
|
||
| ^1B1u | 2 | 0.1749899 | 4.76172 | 38405.840 | 96.40 |
|
||
| ^1B1u | 3 | 0.3965065 | 10.78949 | 87023.117 | 92.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0289710 | 0.78834 | 6358.410 | 99.35 |
|
||
| ^3B1u | 2 | 0.0847893 | 2.30723 | 18609.104 | 99.35 |
|
||
| ^3B1u | 3 | 0.2438294 | 6.63494 | 53514.367 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1576086 | 4.28875 | 34591.096 | 95.04 |
|
||
| ^1B2g | 2 | 0.2777052 | 7.55674 | 60949.239 | 96.04 |
|
||
| ^1B2g | 3 | 0.4896347 | 13.32364 | 107462.390 | 36.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1203694 | 3.27542 | 26418.040 | 98.86 |
|
||
| ^3B2g | 2 | 0.2411243 | 6.56133 | 52920.670 | 99.05 |
|
||
| ^3B2g | 3 | 0.5019911 | 13.65987 | 110174.315 | 22.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1576086 | 4.28875 | 34591.096 | 95.04 |
|
||
| ^1B3g | 2 | 0.2777052 | 7.55674 | 60949.239 | 96.04 |
|
||
| ^1B3g | 3 | 0.4896347 | 13.32364 | 107462.390 | 36.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1203694 | 3.27542 | 26418.040 | 98.86 |
|
||
| ^3B3g | 2 | 0.2411243 | 6.56133 | 52920.670 | 99.05 |
|
||
| ^3B3g | 3 | 0.5019911 | 13.65987 | 110174.315 | 22.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1227303 | 3.33966 | 26936.177 | 97.44 |
|
||
| ^1Au | 2 | 0.1431360 | 3.89493 | 31414.725 | 96.07 |
|
||
| ^1Au | 3 | 0.6309397 | 17.16874 | 138475.248 | 73.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0847857 | 2.30714 | 18608.308 | 99.35 |
|
||
| ^3Au | 2 | 0.1152439 | 3.13595 | 25293.121 | 98.91 |
|
||
| ^3Au | 3 | 0.6015588 | 16.36925 | 132026.903 | 3.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0534355720
|
||
2 ^1Ag -108.9822710069
|
||
3 ^1Ag -108.9306533777
|
||
1 ^3Ag -108.8975131828
|
||
2 ^3Ag -108.8815424083
|
||
3 ^3Ag -108.7419071841
|
||
1 ^1B3u -108.9664631409
|
||
2 ^1B3u -108.8768537393
|
||
3 ^1B3u -108.8301372998
|
||
1 ^3B3u -109.0049188368
|
||
2 ^3B3u -108.9560724603
|
||
3 ^3B3u -108.8973962989
|
||
1 ^1B2u -108.9664631409
|
||
2 ^1B2u -108.8768537393
|
||
3 ^1B2u -108.8301372998
|
||
1 ^3B2u -109.0049188368
|
||
2 ^3B2u -108.9560724603
|
||
3 ^3B2u -108.8973962989
|
||
1 ^1B1g -108.9822709876
|
||
2 ^1B1g -108.9306609321
|
||
3 ^1B1g -108.9192236239
|
||
1 ^3B1g -109.0496196700
|
||
2 ^3B1g -108.9983497376
|
||
3 ^3B1g -108.9019911195
|
||
1 ^1B1u -109.0854542432
|
||
2 ^1B1u -109.0536045752
|
||
3 ^1B1u -108.8320879565
|
||
1 ^3B1u -109.1996234084
|
||
2 ^3B1u -109.1438051414
|
||
3 ^3B1u -108.9847650565
|
||
1 ^1B2g -109.0709858269
|
||
2 ^1B2g -108.9508892882
|
||
3 ^1B2g -108.7389597765
|
||
1 ^3B2g -109.1082250092
|
||
2 ^3B2g -108.9874701392
|
||
3 ^3B2g -108.7266033392
|
||
1 ^1B3g -109.0709858269
|
||
2 ^1B3g -108.9508892882
|
||
3 ^1B3g -108.7389597765
|
||
1 ^3B3g -109.1082250092
|
||
2 ^3B3g -108.9874701392
|
||
3 ^3B3g -108.7266033392
|
||
1 ^1Au -109.1058642036
|
||
2 ^1Au -109.0854584352
|
||
3 ^1Au -108.5976547978
|
||
1 ^3Au -109.1438087649
|
||
2 ^3Au -109.1133505178
|
||
3 ^3Au -108.6270356205
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 144348.549 37529.051
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 00:21:14 2020
|
||
Host name : nazare121
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 40 hours 5 minutes 53 seconds
|
||
Total wall time used in DALTON: 10 hours 25 minutes 30 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 00:21:14 2020
|
||
Host name : nazare121
|