18291 lines
864 KiB
Plaintext
18291 lines
864 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:05:09 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.70000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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||
Au | Au B3g B2g B1u B1g B2u B3u Ag
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||
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||
|
||
Isotopic Masses
|
||
---------------
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||
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||
N _1 14.003074
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||
N _2 14.003074
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||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
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Atoms and basis sets
|
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--------------------
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||
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Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
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N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
||
|
||
|
||
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: 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.842835 0.000000 1.000000 0.000000
|
||
IC 3.842835 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 131512.03 MHz ( 4.386769 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 35.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.04 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
|
||
-15.872666 -1.439216 -0.347950
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.739831 -0.777219 -0.100718
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.287083
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.287083
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:09 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -107.262865358 4.11D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.973733
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -107.976032280 8.42D-01 -7.13D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.940485
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.006242773 1.57D-01 -3.02D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950665
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.008230839 2.44D-02 -1.99D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950823
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.008288835 2.46D-03 -5.80D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950894
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.008289526 2.81D-04 -6.91D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950897
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.008289533 1.49D-05 -7.71D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950898
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.008289533 5.45D-07 -1.53D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -108.008289533457 5.45D-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 -15.65442868 -1.67820284 -0.64565572 0.72333389 0.88116573
|
||
1.68491468 2.92664094 3.83494146
|
||
|
||
2 B3u -0.83300527 0.72725871 2.38496280
|
||
|
||
3 B2u -0.83300527 0.72725871 2.38496280
|
||
|
||
4 B1g 1.68491468
|
||
|
||
5 B1u -15.59151555 -0.64021143 0.62866736 1.55510092 2.27633598
|
||
2.60190994 4.72602132 6.26781790
|
||
|
||
6 B2g 0.39737260 1.20160069 3.58181334
|
||
|
||
7 B3g 0.39737260 1.20160069 3.58181334
|
||
|
||
8 Au 2.60190994
|
||
|
||
E(LUMO) : 0.39737260 au (symmetry 6)
|
||
- E(HOMO) : -0.64021143 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 1.03758403 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.008289533457
|
||
@ Nuclear repulsion: 35.000000000000
|
||
@ Electronic energy: -143.008289533457
|
||
|
||
@ Final gradient norm: 0.000000544729
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:09 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7023 -0.1037 0.0459 -0.1314 -0.2871 -0.0000 0.5888
|
||
2 N :s 0.0023 0.5675 0.2656 -0.4790 -1.2936 -0.0000 1.2318
|
||
3 N :s 0.0022 -0.2003 0.2102 0.1524 1.8617 0.0000 -1.3124
|
||
4 N :pz -0.0098 -0.4579 0.7061 0.5094 -0.4162 -0.0000 0.0167
|
||
5 N :pz 0.0043 0.1935 -0.1360 -1.5955 0.1664 -0.0000 0.9326
|
||
6 N :dxx -0.0021 -0.0086 0.0079 -0.0102 -0.1152 -0.2937 0.4184
|
||
7 N :dyy -0.0021 -0.0086 0.0079 -0.0102 -0.1152 0.2937 0.4184
|
||
8 N :dzz 0.0016 0.0381 -0.0367 0.0135 -0.2345 0.0000 -0.4683
|
||
|
||
Orbital 8
|
||
1 N :s 0.8481
|
||
2 N :s 3.9486
|
||
3 N :s -1.6146
|
||
4 N :pz 0.3570
|
||
5 N :pz 0.1235
|
||
6 N :dxx -0.3781
|
||
7 N :dyy -0.3781
|
||
8 N :dzz -1.0369
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6913 0.7468 0.6232
|
||
2 N :px -0.1680 -0.9580 -0.4184
|
||
3 N :dxz -0.0532 -0.0761 0.6878
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6913 0.7468 0.6232
|
||
2 N :py -0.1680 -0.9580 -0.4184
|
||
3 N :dyz -0.0532 -0.0761 0.6878
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.5874
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7137 -0.0102 -0.0251 -0.5803 -0.1477 -0.0000 -0.1297
|
||
2 N :s 0.0187 0.5464 0.2678 -2.1154 -0.9629 -0.0000 1.2234
|
||
3 N :s -0.0032 0.0019 12.2898 16.8249 10.7505 0.0000 11.1279
|
||
4 N :pz -0.0098 0.3854 0.1357 -0.8351 0.2481 -0.0000 -0.2315
|
||
5 N :pz 0.0027 0.0190 -4.8662 -4.3534 -3.5001 -0.0000 -3.2207
|
||
6 N :dxx -0.0016 0.0050 -0.0280 -0.0826 -0.2920 -0.4763 -0.8017
|
||
7 N :dyy -0.0016 0.0050 -0.0280 -0.0826 -0.2920 0.4763 -0.8017
|
||
8 N :dzz 0.0003 -0.0012 0.0272 -0.1237 0.3303 0.0000 -0.5274
|
||
|
||
Orbital 8
|
||
1 N :s 1.8924
|
||
2 N :s 6.3332
|
||
3 N :s -4.4079
|
||
4 N :pz -3.4457
|
||
5 N :pz 1.6240
|
||
6 N :dxx -0.2112
|
||
7 N :dyy -0.2112
|
||
8 N :dzz 0.6382
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5042 -1.0175 -1.8200
|
||
2 N :px 1.0155 1.9175 0.1080
|
||
3 N :dxz -0.0055 -0.3012 1.5287
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5042 -1.0175 -1.8200
|
||
2 N :py 1.0155 1.9175 0.1080
|
||
3 N :dyz -0.0055 -0.3012 1.5287
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.9526
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:09 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6544
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5915
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.2350851270529830
|
||
Iter. 1: Coupled cluster CC2 energy : -108.2350799046072893
|
||
Iter. 2: Coupled cluster CC2 energy : -108.2358480617331082
|
||
Iter. 3: Coupled cluster CC2 energy : -108.2358832027816788
|
||
Iter. 4: Coupled cluster CC2 energy : -108.2358789096045086
|
||
Iter. 5: Coupled cluster CC2 energy : -108.2358788811081780
|
||
Iter. 6: Coupled cluster CC2 energy : -108.2358789078339782
|
||
Iter. 7: Coupled cluster CC2 energy : -108.2358789073316814
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.235878907332
|
||
Final 2-norm of the CC vector function: 7.04919488D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
|
||
Total MP2 energy: -108.2350851271
|
||
|
||
Total CC2 energy: -108.2358789073
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9097015499 24.7542383912
|
||
2 0.9774834913 26.5986788402
|
||
3 1.1037746864 30.0352370740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.326177357414409
|
||
@@ 1 2 -107.258395416047733
|
||
@@ 1 3 -107.132104220890014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3182 %
|
||
|
||
Double Excitation Contribution : 2.6818 %
|
||
|
||
||T1||/||T2|| : 6.0240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.264039 |
|
||
| 5 5 | 1 1 | 15 | | 0.922762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.040900 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.035659 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.044346 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.055625 |
|
||
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.035505 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.055625 |
|
||
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.035505 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.039257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.197300
|
||
|
||
Printed all double excitations greater than 0.032753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3467 %
|
||
|
||
Double Excitation Contribution : 3.6533 %
|
||
|
||
||T1||/||T2|| : 5.1354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.920251 |
|
||
| 5 5 | 1 1 | 15 | | -0.290080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.043211 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.048820 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.048820 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.070745 |
|
||
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.040405 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.070745 |
|
||
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.040405 |
|
||
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.043089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7223 %
|
||
|
||
Double Excitation Contribution : 3.2777 %
|
||
|
||
||T1||/||T2|| : 5.4323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.946257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039880 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039880 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062094 |
|
||
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.039552 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062094 |
|
||
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.039552 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.042154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.196695
|
||
|
||
Printed all double excitations greater than 0.036209
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8103688574 22.0512583318
|
||
2 0.9597501098 26.1161289833
|
||
3 1.0143673044 27.6023384501
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.425510049883400
|
||
@@ 1 2 -107.276128797533346
|
||
@@ 1 3 -107.221511602930889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 0.3095 %
|
||
|
||
||T1||/||T2|| : 15.1717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.481684 |
|
||
| 1 1 | 2 2 | 7 | | -0.213332 |
|
||
| 5 5 | 1 1 | 15 | | 0.839954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.017074 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.017074 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.013859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199567
|
||
|
||
|
||
Printed all double excitations greater than 0.013154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3951 % / 0.8739 %
|
||
|
||
||T1||/||T2|| : 8.8208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.865701 |
|
||
| 1 1 | 2 2 | 7 | | 0.216725 |
|
||
| 5 5 | 1 1 | 15 | | -0.419283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.024367 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.025184 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.025184 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026282 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026282 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034058 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3929 % / 0.7160 %
|
||
|
||
||T1||/||T2|| : 9.4434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.835920 |
|
||
| 2 2 | 1 1 | 11 | | -0.301447 |
|
||
| 3 3 | 1 1 | 13 | | -0.301447 |
|
||
| 5 5 | 1 1 | 15 | | 0.298299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.021479 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.021479 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021318 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021318 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.028340 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.028340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6573837062 17.8883206024
|
||
2 0.9341017257 25.4182009479
|
||
3 1.1747269666 31.9659468308
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.578495201145131
|
||
@@ 2 2 -107.301777181678261
|
||
@@ 2 3 -107.061151940701009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9592 %
|
||
|
||
Double Excitation Contribution : 3.0408 %
|
||
|
||
||T1||/||T2|| : 5.6468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.084744 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040987 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065453 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039549 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3008 %
|
||
|
||
Double Excitation Contribution : 2.6992 %
|
||
|
||
||T1||/||T2|| : 6.0040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.980961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.052968 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036890 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042840 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.058764 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.036720 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197282
|
||
|
||
Printed all double excitations greater than 0.032859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6228 %
|
||
|
||
Double Excitation Contribution : 2.3772 %
|
||
|
||
||T1||/||T2|| : 6.4083
|
||
|
||
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 | 5 | | 0.982699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046114 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.049632 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.054529 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.057544 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.032672 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.030931 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.031702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
Printed all double excitations greater than 0.030836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5501324096 14.9698643648
|
||
2 0.9054921060 24.6396935946
|
||
3 1.1519224479 31.3454043112
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.685746497701473
|
||
@@ 2 2 -107.330386801364341
|
||
@@ 2 3 -107.083956459384297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.5009 %
|
||
|
||
||T1||/||T2|| : 12.1463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.982554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020429 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017698 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020584 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.029679 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018617 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.016410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2214 % / 0.5640 %
|
||
|
||
||T1||/||T2|| : 11.2392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.987040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.021448 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.019199 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.017885 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.020602 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.028914 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.029090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1461 % / 0.4843 %
|
||
|
||
||T1||/||T2|| : 12.5551
|
||
|
||
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 | 5 | | 0.982936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.018266 |
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022822 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.024324 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.019009 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.023436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6573837062 17.8883206024
|
||
2 0.9341017257 25.4182009479
|
||
3 1.1747269666 31.9659468308
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.578495201145131
|
||
@@ 3 2 -107.301777181678261
|
||
@@ 3 3 -107.061151940701009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9592 %
|
||
|
||
Double Excitation Contribution : 3.0408 %
|
||
|
||
||T1||/||T2|| : 5.6468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065453 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039549 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.084744 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040987 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3008 %
|
||
|
||
Double Excitation Contribution : 2.6992 %
|
||
|
||
||T1||/||T2|| : 6.0040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.980961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.052968 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036720 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042840 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.059611 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.036890 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.058764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197282
|
||
|
||
Printed all double excitations greater than 0.032859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6228 %
|
||
|
||
Double Excitation Contribution : 2.3772 %
|
||
|
||
||T1||/||T2|| : 6.4083
|
||
|
||
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 | 6 | | 0.982699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.054529 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046114 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.057544 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.049632 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.030931 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.032672 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.031702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.197609
|
||
|
||
Printed all double excitations greater than 0.030836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5501324096 14.9698643648
|
||
2 0.9054921060 24.6396935946
|
||
3 1.1519224479 31.3454043112
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.685746497701459
|
||
@@ 3 2 -107.330386801364341
|
||
@@ 3 3 -107.083956459384297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1723 % / 0.5009 %
|
||
|
||
||T1||/||T2|| : 12.1463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.982554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029679 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018617 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020429 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017698 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020668 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.016410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2214 % / 0.5640 %
|
||
|
||
||T1||/||T2|| : 11.2392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.987040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.021448 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.019199 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.020602 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.029090 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.017885 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1461 % / 0.4843 %
|
||
|
||
||T1||/||T2|| : 12.5551
|
||
|
||
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 | 6 | | 0.982936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.019009 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022822 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.023436 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.024324 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.018266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.148
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1251657834 30.6173184332
|
||
2 1.1293691637 30.7316982276
|
||
3 1.7873896240 48.6373457904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.110713123888615
|
||
@@ 4 2 -107.106509743659231
|
||
@@ 4 3 -106.448489283376006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1207 %
|
||
|
||
Double Excitation Contribution : 1.8793 %
|
||
|
||
||T1||/||T2|| : 7.2257
|
||
|
||
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 | 5 | | 0.700423 |
|
||
| 3 2 | 1 1 | 3 | | 0.700423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.032600 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.029532 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.032600 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.029532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
Printed all double excitations greater than 0.027418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2236 %
|
||
|
||
Double Excitation Contribution : 1.7764 %
|
||
|
||
||T1||/||T2|| : 7.4360
|
||
|
||
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 | 5 | | -0.700798 |
|
||
| 3 2 | 1 1 | 3 | | 0.700798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.027928 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.027928 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.027928 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.027928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198216
|
||
|
||
Printed all double excitations greater than 0.026656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.6373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6408 %
|
||
|
||
Double Excitation Contribution : 4.3592 %
|
||
|
||
||T1||/||T2|| : 4.6840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.975771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.140406 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.055824 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.055824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.195592
|
||
|
||
Printed all double excitations greater than 0.041757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.889
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1018983605 29.9841796475
|
||
2 1.1307251458 30.7685963793
|
||
3 1.7717121332 48.2107395673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.133980546846743
|
||
@@ 4 2 -107.105153761493867
|
||
@@ 4 3 -106.464166774083083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 0.3898 %
|
||
|
||
||T1||/||T2|| : 14.0715
|
||
|
||
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 | 5 | | 0.705263 |
|
||
| 3 2 | 1 1 | 3 | | 0.705263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004101 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003301 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.003961 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004101 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003301 |
|
||
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003556 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003119 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003556 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.003961 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003119 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004206 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007418 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005428 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009314 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005026 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003639 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005798 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.008948 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004712 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009542 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003524 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005428 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009314 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003639 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004206 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005026 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007418 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004338 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006276 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004338 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008658 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006276 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005032 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.007944 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.010216 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005798 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.008948 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009542 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.004712 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003524 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.005032 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.007944 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.010216 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004132 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005232 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003887 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.013030 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003471 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003683 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008123 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.009194 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003201 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.011501 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005580 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003043 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007983 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.006907 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.010320 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003347 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003980 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004442 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005757 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005580 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003347 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003980 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004132 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005232 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003887 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.008123 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.009194 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.013030 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003043 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007983 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003201 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.006907 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.010320 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004442 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005757 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003471 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.011501 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003683 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.003529 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003150 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008515 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003486 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003529 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003326 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.002843 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002911 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003150 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008515 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003486 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.002843 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002911 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003326 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003876 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003876 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.003810 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.007573 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005182 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.009556 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006393 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.002899 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003908 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007087 |
|
||
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | 0.002928 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | -0.002971 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003155 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.002899 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.003810 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.007573 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005182 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003908 |
|
||
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | 0.002928 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007087 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.009556 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006393 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.002971 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.002835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1148 % / 0.4453 %
|
||
|
||
||T1||/||T2|| : 13.3244
|
||
|
||
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 | 5 | | 0.705123 |
|
||
| 3 2 | 1 1 | 3 | | -0.705123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015609 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.014968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1891 % / 0.5219 %
|
||
|
||
||T1||/||T2|| : 11.8176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.992635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | -0.019151 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | -0.019151 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.027379 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017322 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.027379 |
|
||
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.019897 |
|
||
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.016864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7848358208 21.3564690611
|
||
2 0.8679557304 23.6182768567
|
||
3 0.9297511673 25.2998162320
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.451043086545994
|
||
@@ 5 2 -107.367923176947642
|
||
@@ 5 3 -107.306127740070110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1427 %
|
||
|
||
Double Excitation Contribution : 1.8573 %
|
||
|
||
||T1||/||T2|| : 7.2693
|
||
|
||
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 | 13 | | 0.692868 |
|
||
| 7 3 | 1 1 | 16 | | -0.692868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.028107 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.028107 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036083 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.198134
|
||
|
||
Printed all double excitations greater than 0.027256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1857 %
|
||
|
||
Double Excitation Contribution : 2.8143 %
|
||
|
||
||T1||/||T2|| : 5.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.217963 |
|
||
| 5 1 | 1 2 | 7 | | 0.874905 |
|
||
| 6 2 | 1 1 | 13 | | -0.266252 |
|
||
| 7 3 | 1 1 | 16 | | -0.266252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.049674 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.034666 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061164 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040458 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | 275 | -0.035783 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040458 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.038419 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | 335 | -0.035783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197166
|
||
|
||
Printed all double excitations greater than 0.033552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4346 %
|
||
|
||
Double Excitation Contribution : 2.5654 %
|
||
|
||
||T1||/||T2|| : 6.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.319342 |
|
||
| 1 5 | 2 1 | 20 | | 0.322516 |
|
||
| 5 1 | 1 2 | 7 | | 0.302742 |
|
||
| 6 2 | 1 1 | 13 | | 0.577578 |
|
||
| 7 3 | 1 1 | 16 | | 0.577578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036413 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.033228 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.034287 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.033228 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.034287 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.032034
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6975473103 18.9812278646
|
||
2 0.7395350633 20.1237727439
|
||
3 0.8086638704 22.0048632735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.538331597052917
|
||
@@ 5 2 -107.496343844042329
|
||
@@ 5 3 -107.427215036956284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1271 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 15.6533
|
||
|
||
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 | 13 | | 0.680185 |
|
||
| 7 3 | 1 1 | 16 | | 0.680185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.002692 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003757 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003757 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.002692 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004494 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | 0.002601 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004753 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003550 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003878 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004555 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003340 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003458 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004596 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003874 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005957 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006108 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008846 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003046 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003108 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002995 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003373 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012316 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010165 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003660 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.003030 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003429 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007249 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003814 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004494 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | 0.002601 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004555 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003340 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006108 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008846 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.003046 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002995 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003373 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007900 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010165 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007238 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012316 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004753 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003550 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003878 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003458 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004596 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.003874 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005957 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006923 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.003030 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004382 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003429 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003108 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003660 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.002918 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.002792 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.002792 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004419 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.002821 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004419 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007249 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003814 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.002821 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004591 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003844 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003596 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003730 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005374 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005374 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009278 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009278 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005248 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003978 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002905 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003159 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002946 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.002693 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003189 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002905 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003507 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003902 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004733 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007300 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.002566 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004095 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007673 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.003799 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007300 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.002566 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003472 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007150 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003756 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004591 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003844 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003596 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003730 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009278 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005374 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009278 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005248 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003978 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.002905 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003159 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002946 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005374 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.002693 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003189 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003507 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007300 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002566 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007673 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.003799 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004095 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003902 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004733 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007300 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.002566 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002905 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007150 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003472 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003756 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004555 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004555 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007900 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004382 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007238 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.002918 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199593
|
||
|
||
|
||
Printed all double excitations greater than 0.002550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 0.3217 %
|
||
|
||
||T1||/||T2|| : 15.0917
|
||
|
||
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 | 13 | | -0.691531 |
|
||
| 7 3 | 1 1 | 16 | | 0.691531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.002802 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.002802 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004728 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.002925 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.008817 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.007751 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003081 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004302 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004822 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003369 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003964 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004472 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004143 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.005870 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006831 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009576 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003175 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | -0.003059 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003616 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003023 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003571 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012783 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010056 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003756 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008172 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005001 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005831 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004469 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004728 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.002925 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004822 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003369 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006831 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009576 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.003175 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | 0.003059 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003023 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003571 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009394 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010056 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003405 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.008817 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012783 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003335 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.007751 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003081 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004302 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003964 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004472 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004143 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005870 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003862 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008172 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003864 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005001 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003616 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003756 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003335 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004320 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004320 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005831 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004469 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004729 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003953 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003803 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003758 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005420 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009423 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006505 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005458 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004098 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003080 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003375 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002994 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003199 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002876 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003451 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004454 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004046 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005049 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007036 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003204 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003745 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007238 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005428 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003677 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002917 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003444 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003498 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003671 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004729 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003953 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003803 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003758 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006505 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005420 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009423 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005458 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004098 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003080 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003375 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002994 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003204 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003199 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003451 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004454 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007036 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003498 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007238 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005428 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003677 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002917 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003745 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004046 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005049 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002876 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003444 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003671 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004456 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.005126 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002651 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003034 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003118 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004284 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004456 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.005126 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002651 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003034 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009394 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003864 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003405 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003118 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004284 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199562
|
||
|
||
|
||
Printed all double excitations greater than 0.002645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1488 % / 0.3882 %
|
||
|
||
||T1||/||T2|| : 13.6091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.435274 |
|
||
| 5 1 | 1 2 | 7 | | 0.858833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.015112 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.020057 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.020057 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016637 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.014657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6036201108 16.4253387523
|
||
2 0.9391586157 25.5558059255
|
||
3 1.1086760355 30.1686095652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.632258796513995
|
||
@@ 6 2 -107.296720291646807
|
||
@@ 6 3 -107.127202871874445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1118 %
|
||
|
||
Double Excitation Contribution : 2.8882 %
|
||
|
||
||T1||/||T2|| : 5.7986
|
||
|
||
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 | 4 | | 0.974441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.034322 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.080721 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.039729 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061343 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.037922 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.043663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197091
|
||
|
||
Printed all double excitations greater than 0.033989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3271 %
|
||
|
||
Double Excitation Contribution : 2.6729 %
|
||
|
||
||T1||/||T2|| : 6.0342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.983344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036561 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060636 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.060316 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037128 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.034988 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056647 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.037391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197309
|
||
|
||
Printed all double excitations greater than 0.032698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0202 %
|
||
|
||
Double Excitation Contribution : 2.9798 %
|
||
|
||
||T1||/||T2|| : 5.7060
|
||
|
||
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 | 7 | | 0.981820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059817 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.056192 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.050533 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.068725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196998
|
||
|
||
Printed all double excitations greater than 0.034524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5386313407 14.6569043606
|
||
2 0.9240167850 25.1437757542
|
||
3 1.0935805416 29.7578402828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.697247566583854
|
||
@@ 6 2 -107.311862122290208
|
||
@@ 6 3 -107.142298365703425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1934 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 11.9163
|
||
|
||
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 | 4 | | 0.981166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.019455 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017532 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.029370 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018429 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020534 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.019462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2025 % / 0.5461 %
|
||
|
||
||T1||/||T2|| : 11.5146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.986841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.017817 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.020268 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.029407 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.021951 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029159 |
|
||
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018042 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.018563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2472 % / 0.6606 %
|
||
|
||
||T1||/||T2|| : 10.4481
|
||
|
||
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 | 7 | | 0.986338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | 0.020221 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.029712 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029429 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.025058 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.024795 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019055
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6036201108 16.4253387523
|
||
2 0.9391586157 25.5558059255
|
||
3 1.1086760355 30.1686095652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.632258796513995
|
||
@@ 7 2 -107.296720291646807
|
||
@@ 7 3 -107.127202871874431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1118 %
|
||
|
||
Double Excitation Contribution : 2.8882 %
|
||
|
||
||T1||/||T2|| : 5.7986
|
||
|
||
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 | 4 | | 0.974441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.034322 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061343 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.039729 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.037922 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.080721 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.043663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197091
|
||
|
||
Printed all double excitations greater than 0.033989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3271 %
|
||
|
||
Double Excitation Contribution : 2.6729 %
|
||
|
||
||T1||/||T2|| : 6.0342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.983344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037128 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036561 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.060316 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060636 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.034988 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056647 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.037391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197309
|
||
|
||
Printed all double excitations greater than 0.032698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0202 %
|
||
|
||
Double Excitation Contribution : 2.9798 %
|
||
|
||
||T1||/||T2|| : 5.7060
|
||
|
||
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 | 8 | | 0.981820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059817 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.050533 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.056192 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.068725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196998
|
||
|
||
Printed all double excitations greater than 0.034524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5386313407 14.6569043606
|
||
2 0.9240167850 25.1437757542
|
||
3 1.0935805416 29.7578402828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.697247566583840
|
||
@@ 7 2 -107.311862122290208
|
||
@@ 7 3 -107.142298365703425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1934 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 11.9163
|
||
|
||
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 | 4 | | 0.981166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.019462 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.029370 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017532 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018429 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.019455 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2025 % / 0.5461 %
|
||
|
||
||T1||/||T2|| : 11.5146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.986841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018042 |
|
||
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.017817 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.021951 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029159 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.020268 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.029407 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.018563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2472 % / 0.6606 %
|
||
|
||
||T1||/||T2|| : 10.4481
|
||
|
||
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 | 8 | | 0.986338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | 0.020221 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.029712 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023993 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.025058 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029429 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.024795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019055
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7758034219 21.1106849849
|
||
2 0.7848365898 21.3564899870
|
||
3 1.5255355718 41.5119345707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.460075485426387
|
||
@@ 8 2 -107.451042317535936
|
||
@@ 8 3 -106.710343335512675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4801 %
|
||
|
||
Double Excitation Contribution : 1.5199 %
|
||
|
||
||T1||/||T2|| : 8.0494
|
||
|
||
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 | 6 | | 0.691903 |
|
||
| 7 2 | 1 1 | 3 | | -0.691900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.026401 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.026401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.198474
|
||
|
||
Printed all double excitations greater than 0.024657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1427 %
|
||
|
||
Double Excitation Contribution : 1.8573 %
|
||
|
||
||T1||/||T2|| : 7.2693
|
||
|
||
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 | 6 | | 0.692872 |
|
||
| 7 2 | 1 1 | 3 | | 0.692863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036082 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.198134
|
||
|
||
Printed all double excitations greater than 0.027256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6242 %
|
||
|
||
Double Excitation Contribution : 3.3758 %
|
||
|
||
||T1||/||T2|| : 5.3500
|
||
|
||
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 | 7 | | 0.686338 |
|
||
| 7 2 | 2 1 | 4 | | -0.686095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.039112 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.040441 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.038642 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.038657 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.040455 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.039125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196595
|
||
|
||
Printed all double excitations greater than 0.036747
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7395358538 20.1237942561
|
||
2 0.7742114955 21.0673664647
|
||
3 1.4974643928 40.7480789331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.496343053484779
|
||
@@ 8 2 -107.461667411800477
|
||
@@ 8 3 -106.738414514534341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 0.3217 %
|
||
|
||
||T1||/||T2|| : 15.0920
|
||
|
||
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 | 6 | | 0.691542 |
|
||
| 7 2 | 1 1 | 3 | | 0.691521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.002801 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.002802 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004822 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004619 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005762 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003978 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.002811 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004779 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003864 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004778 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003979 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004822 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009393 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003404 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005761 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004620 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003863 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.002810 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004320 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004320 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004730 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003952 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.003803 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003758 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009423 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006506 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005459 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004099 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003080 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003375 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002995 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005421 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003199 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002875 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003450 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003497 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003204 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004454 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004047 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005049 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003118 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003745 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007236 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.005428 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003678 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002917 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007036 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003444 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003672 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004730 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003952 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.003803 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003758 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005421 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006506 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009423 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005458 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004099 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003080 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003375 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002995 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003199 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003450 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004454 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003204 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007236 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.005428 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003678 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002917 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003745 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004047 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005050 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007036 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002875 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003497 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003118 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003444 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003672 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006830 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009574 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003174 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003059 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.007749 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003082 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006824 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004729 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002651 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003034 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003023 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003571 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004303 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004284 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003964 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004473 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004144 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.005870 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005832 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004470 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.002926 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004457 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005126 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003369 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.012503 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004208 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010333 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004967 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003045 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004729 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.002926 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004457 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005126 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003369 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006829 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009573 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003174 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003058 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002651 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003035 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003023 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003571 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004284 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009393 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010333 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003405 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003045 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.012503 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004208 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.007748 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003082 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004303 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003964 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004473 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004144 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.005871 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004470 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003863 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006824 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003864 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004967 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199562
|
||
|
||
|
||
Printed all double excitations greater than 0.002645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1428 % / 0.4418 %
|
||
|
||
||T1||/||T2|| : 13.0405
|
||
|
||
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 | 6 | | -0.694990 |
|
||
| 7 2 | 1 1 | 3 | | 0.694992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017826 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.015292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1952 % / 0.7774 %
|
||
|
||
||T1||/||T2|| : 10.0904
|
||
|
||
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 | 7 | | 0.689489 |
|
||
| 7 2 | 2 1 | 4 | | 0.689478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.012229 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | 0.004166 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015741 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | 0.004949 |
|
||
| 1 3 5 2 | 5 2 1 1 | 23 4 | (+) 92 | -0.005004 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.008718 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.010273 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.008718 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015739 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | 0.004690 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | 0.004951 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.012231 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | 0.004164 |
|
||
| 1 2 5 3 | 3 1 1 1 | 21 5 | (+) 113 | -0.005004 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.014146 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.010273 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005663 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005664 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.008794 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | (-) 182 | -0.006998 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | -0.007624 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.008667 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (+) 173 | -0.006023 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004055 |
|
||
| 5 3 2 1 | 3 2 1 1 | 9 2 | (+) 185 | 0.006022 |
|
||
| 5 3 2 1 | 3 2 1 1 | 9 2 | (-) 185 | -0.009082 |
|
||
| 2 3 5 1 | 1 1 1 1 | 14 1 | (-) 175 | -0.004670 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.009893 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004807 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005585 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004211 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.007033 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | 0.004230 |
|
||
| 5 1 2 3 | 5 3 1 1 | 11 8 | (-) 277 | -0.004479 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007651 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009612 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.005742 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005460 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | 0.004008 |
|
||
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.006909 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | (-) 376 | 0.006998 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.008667 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004054 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.008794 |
|
||
| 5 2 3 1 | 2 2 1 1 | 9 2 | (-) 380 | -0.009082 |
|
||
| 3 2 5 1 | 1 1 1 1 | 14 1 | (-) 370 | -0.004670 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | -0.007623 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.009894 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004806 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005584 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.005195 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | -0.004230 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (+) 454 | -0.004586 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004211 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007642 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009623 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.005740 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005462 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.007031 |
|
||
| 5 1 3 2 | 2 5 1 1 | 9 9 | (-) 485 | -0.004478 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | 0.004008 |
|
||
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.006909 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.011157 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.016440 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.006744 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.014324 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.019486 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.009213 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006748 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004816 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.005277 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.007117 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006019 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004727 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.017142 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.019645 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.009868 |
|
||
| 4 1 5 1 | 1 2 1 2 | 9 7 | (+) 614 | 0.004123 |
|
||
| 4 1 5 1 | 1 2 1 2 | 9 7 | (-) 614 | 0.004859 |
|
||
| 4 1 5 1 | 1 3 1 2 | 9 8 | (-) 623 | 0.004192 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004815 |
|
||
| 7 2 2 2 | 1 1 1 1 | 3 11 | (-) 644 | 0.003977 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004727 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.011158 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.016442 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.006746 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.014327 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.019653 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | -0.004689 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.017149 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.019479 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.009211 |
|
||
| 6 3 3 3 | 1 2 1 1 | 6 14 | (+) 674 | -0.004123 |
|
||
| 6 3 3 3 | 1 2 1 1 | 6 14 | (-) 674 | -0.004859 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.005274 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.007114 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.014144 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006746 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.009866 |
|
||
| 6 5 3 5 | 3 1 1 1 | 8 15 | (-) 685 | 0.004192 |
|
||
| 6 5 3 5 | 2 3 1 1 | 7 17 | (-) 702 | 0.003978 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.003945
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.2358789073316814
|
||
Iter. 1: Coupled cluster CCSD energy : -108.2462015548341299
|
||
Iter. 2: Coupled cluster CCSD energy : -108.2500144519420502
|
||
Iter. 3: Coupled cluster CCSD energy : -108.2499840711779058
|
||
Iter. 4: Coupled cluster CCSD energy : -108.2500220691999289
|
||
Iter. 5: Coupled cluster CCSD energy : -108.2500236681867420
|
||
Iter. 6: Coupled cluster CCSD energy : -108.2500239340395609
|
||
Iter. 7: Coupled cluster CCSD energy : -108.2500240987523199
|
||
Iter. 8: Coupled cluster CCSD energy : -108.2500240860295975
|
||
Iter. 9: Coupled cluster CCSD energy : -108.2500240836523204
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.250024083652
|
||
Final 2-norm of the CC vector function: 9.99427667D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
|
||
Total RSTAR energy: -108.2358789073
|
||
|
||
Total CCSD energy: -108.2500240837
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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 0.9033574721 24.5816072511
|
||
2 0.9744988559 26.5174627807
|
||
3 1.0944058840 29.7802989908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.346666611595083
|
||
@@ 1 2 -107.275525227729943
|
||
@@ 1 3 -107.155618199664886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7510 %
|
||
|
||
Double Excitation Contribution : 4.2490 %
|
||
|
||
||T1||/||T2|| : 4.7471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.300340 |
|
||
| 5 5 | 1 1 | 15 | | 0.900570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057055 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.048965 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.055001 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.059318 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.059318 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.195705
|
||
|
||
Printed all double excitations greater than 0.041226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0541 %
|
||
|
||
Double Excitation Contribution : 4.9459 %
|
||
|
||
||T1||/||T2|| : 4.3839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.901718 |
|
||
| 5 5 | 1 1 | 15 | | -0.327516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056491 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.051197 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.051197 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.079171 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.079171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.194991
|
||
|
||
Printed all double excitations greater than 0.044479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9232 %
|
||
|
||
Double Excitation Contribution : 5.0768 %
|
||
|
||
||T1||/||T2|| : 4.3240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.932962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.059070 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.059070 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.071993 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.071993 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.047267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045064
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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 0.8079302223 21.9848996938
|
||
2 0.9575526281 26.0563324639
|
||
3 1.0116535015 27.5284921165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.442093861352674
|
||
@@ 1 2 -107.292471455574116
|
||
@@ 1 3 -107.238370582159675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.5299 %
|
||
|
||
||T1||/||T2|| : 12.2901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.489264 |
|
||
| 1 1 | 2 2 | 7 | | -0.214393 |
|
||
| 5 5 | 1 1 | 15 | | 0.834211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016515 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019566 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019566 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.017254 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.017254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.016220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 1.1455 %
|
||
|
||
||T1||/||T2|| : 8.1998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.851018 |
|
||
| 1 1 | 2 2 | 7 | | 0.277433 |
|
||
| 5 5 | 1 1 | 15 | | -0.407559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.033719 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026428 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026428 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037566 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4074 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 8.2357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.818066 |
|
||
| 2 2 | 1 1 | 11 | | -0.300698 |
|
||
| 3 3 | 1 1 | 13 | | -0.300698 |
|
||
| 5 5 | 1 1 | 15 | | 0.320914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033152 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
|
||
Printed all double excitations greater than 0.024107
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.6503110791 17.6958646298
|
||
2 0.9264654254 25.2104066471
|
||
3 1.1653924639 31.7119420910
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.599713004535431
|
||
@@ 2 2 -107.323558658278813
|
||
@@ 2 3 -107.084631619737891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9778 %
|
||
|
||
Double Excitation Contribution : 5.0222 %
|
||
|
||
||T1||/||T2|| : 4.3487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.965647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.122405 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050291 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.079680 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.050085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194913
|
||
|
||
Printed all double excitations greater than 0.044821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7856 %
|
||
|
||
Double Excitation Contribution : 4.2144 %
|
||
|
||
||T1||/||T2|| : 4.7674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.974012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.070780 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044142 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042266 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.067899 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195740
|
||
|
||
Printed all double excitations greater than 0.041058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0205 %
|
||
|
||
Double Excitation Contribution : 3.9795 %
|
||
|
||
||T1||/||T2|| : 4.9121
|
||
|
||
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 | 5 | | 0.975351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046890 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.063414 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.069743 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.061606 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.053286 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047650 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.052642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195980
|
||
|
||
Printed all double excitations greater than 0.039898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.5475638652 14.8999707142
|
||
2 0.8986992453 24.4548504517
|
||
3 1.1437965100 31.1242862906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.702460218497123
|
||
@@ 2 2 -107.351324838401055
|
||
@@ 2 3 -107.106227573689367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1598 % / 0.7687 %
|
||
|
||
||T1||/||T2|| : 10.3296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022074 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019702 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021759 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.039472 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022135 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.9152 %
|
||
|
||
||T1||/||T2|| : 9.3483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.985535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024047 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035372 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1529 % / 0.8333 %
|
||
|
||
||T1||/||T2|| : 10.0198
|
||
|
||
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 | 5 | | 0.981806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.024232 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.033681 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.024208 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024774 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.028046 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.6503110791 17.6958646298
|
||
2 0.9264654254 25.2104066471
|
||
3 1.1653924639 31.7119420910
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.599713004535417
|
||
@@ 3 2 -107.323558658278799
|
||
@@ 3 3 -107.084631619737905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9778 %
|
||
|
||
Double Excitation Contribution : 5.0222 %
|
||
|
||
||T1||/||T2|| : 4.3487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.965647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079680 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.122405 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050291 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.050085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194913
|
||
|
||
Printed all double excitations greater than 0.044821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7856 %
|
||
|
||
Double Excitation Contribution : 4.2144 %
|
||
|
||
||T1||/||T2|| : 4.7674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.974012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.070780 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044142 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042266 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071018 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.067899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195740
|
||
|
||
Printed all double excitations greater than 0.041058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0205 %
|
||
|
||
Double Excitation Contribution : 3.9795 %
|
||
|
||
||T1||/||T2|| : 4.9121
|
||
|
||
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 | 6 | | 0.975351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.069743 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046890 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.061606 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.063414 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.053286 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.052642 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195980
|
||
|
||
Printed all double excitations greater than 0.039898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.5475638652 14.8999707142
|
||
2 0.8986992453 24.4548504517
|
||
3 1.1437965100 31.1242862906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.702460218497123
|
||
@@ 3 2 -107.351324838401041
|
||
@@ 3 3 -107.106227573689381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1598 % / 0.7687 %
|
||
|
||
||T1||/||T2|| : 10.3296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039472 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022135 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.022074 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019702 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025178 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.9152 %
|
||
|
||
||T1||/||T2|| : 9.3483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.985535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024047 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035067 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1529 % / 0.8333 %
|
||
|
||
||T1||/||T2|| : 10.0198
|
||
|
||
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 | 6 | | 0.981806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.024208 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.024232 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024774 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.033681 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.028046 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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 1.1138349778 30.3089915266
|
||
2 1.1170538656 30.3965819205
|
||
3 1.1754580035 31.9858393555
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.136189105880888
|
||
@@ 4 2 -107.132970218035851
|
||
@@ 4 3 -107.074566080165980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6398 %
|
||
|
||
Double Excitation Contribution : 3.3602 %
|
||
|
||
||T1||/||T2|| : 5.3629
|
||
|
||
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 | 5 | | 0.695114 |
|
||
| 3 2 | 1 1 | 3 | | 0.695114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.039021 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.036957 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.039021 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.036957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196611
|
||
|
||
Printed all double excitations greater than 0.036661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5758 %
|
||
|
||
Double Excitation Contribution : 3.4242 %
|
||
|
||
||T1||/||T2|| : 5.3107
|
||
|
||
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 | 5 | | -0.694894 |
|
||
| 3 2 | 1 1 | 3 | | 0.694894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037348 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196546
|
||
|
||
Printed all double excitations greater than 0.037009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5399 %
|
||
|
||
Double Excitation Contribution : 99.4601 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.061009 |
|
||
| 8 5 | 1 1 | 7 | | 0.040326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.644592 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.715133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.014696
|
||
|
||
Printed all double excitations greater than 0.199459
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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 1.0914785493 29.7006421611
|
||
2 1.1182945663 30.4303431037
|
||
3 1.1475077797 31.2252750765
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.158545534383705
|
||
@@ 4 2 -107.131729517344965
|
||
@@ 4 3 -107.102516303982597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.7555 %
|
||
|
||
||T1||/||T2|| : 10.5462
|
||
|
||
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 | 5 | | 0.703888 |
|
||
| 3 2 | 1 1 | 3 | | 0.703888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004228 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004599 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004228 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005263 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004599 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005263 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.005790 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008046 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005477 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010614 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006277 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006262 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011348 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006997 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016735 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006669 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005477 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010614 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005790 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006277 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008046 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004065 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007000 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004065 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008283 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007000 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.007086 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009928 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016065 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006262 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011348 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016735 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006997 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006669 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.007086 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009928 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016065 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.003895 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006713 |
|
||
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003855 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.015297 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004735 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005256 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009687 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.011978 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004580 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.013949 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005265 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003884 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011326 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004264 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008611 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.015026 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005235 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004496 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007005 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005265 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005235 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.003895 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006713 |
|
||
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003855 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009687 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.011978 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015297 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003884 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011326 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004264 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004580 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008611 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.015026 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004496 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007005 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004735 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.013949 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005256 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006503 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006367 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005472 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004066 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017366 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007529 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006503 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006367 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004489 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004300 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004251 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005472 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004066 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017366 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007529 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004300 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004251 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004489 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006536 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006536 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.007454 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008581 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005827 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.006699 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.012818 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008623 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007456 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004424 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004962 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007353 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007456 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004962 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007454 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006699 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008581 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005827 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004424 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007353 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.012818 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.003776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 0.8676 %
|
||
|
||
||T1||/||T2|| : 9.8868
|
||
|
||
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 | 5 | | 0.703517 |
|
||
| 3 2 | 1 1 | 3 | | -0.703517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009741 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004371 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005410 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004710 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004371 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006901 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005410 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005427 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004710 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005427 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006131 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008367 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008367 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.006668 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007299 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.012662 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007195 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.018091 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.006784 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008367 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006131 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006668 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008367 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004847 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005508 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004714 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005508 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.005966 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004714 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004714 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004714 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.007251 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011549 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017266 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007299 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012662 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018091 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007195 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006784 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007251 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.011549 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.017266 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006733 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017811 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004822 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005354 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006733 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004298 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.009365 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.011823 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004615 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015373 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006733 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004298 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005410 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011258 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004298 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.008240 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.015017 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005699 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004326 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.006905 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005410 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005699 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006733 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009365 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.011823 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017811 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011258 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004298 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004615 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008240 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.015017 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004326 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.006905 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004822 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015373 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005354 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005354 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005354 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.008716 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.006695 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006667 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005163 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017284 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007377 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006695 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006667 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004413 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004344 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005163 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.017284 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.007377 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004413 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004344 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006800 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006800 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007677 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008193 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006045 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.005319 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.014550 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011084 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.007094 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004538 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008618 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007052 |
|
||
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004237 |
|
||
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.004246 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007094 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007052 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004538 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007677 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005319 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008193 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006045 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.008618 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.014550 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011084 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004237 |
|
||
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.004246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.004025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7871 % / 99.0982 %
|
||
|
||
||T1||/||T2|| : 0.0339
|
||
|
||
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 | 5 | | 0.023916 |
|
||
| 3 2 | 1 1 | 3 | | -0.023916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.638899 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.716003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.006773
|
||
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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 0.7782900179 21.1783487030
|
||
2 0.8635118709 23.4973532882
|
||
3 0.9250658491 25.1723222387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.471734065783281
|
||
@@ 5 2 -107.386512212777944
|
||
@@ 5 3 -107.324958234577878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7544 %
|
||
|
||
Double Excitation Contribution : 3.2456 %
|
||
|
||
||T1||/||T2|| : 5.4600
|
||
|
||
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 | 13 | | 0.687807 |
|
||
| 7 3 | 1 1 | 16 | | -0.687807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068078 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.068078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196728
|
||
|
||
Printed all double excitations greater than 0.036031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8079 %
|
||
|
||
Double Excitation Contribution : 4.1921 %
|
||
|
||
||T1||/||T2|| : 4.7806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.236367 |
|
||
| 5 1 | 1 2 | 7 | | 0.864353 |
|
||
| 6 2 | 1 1 | 13 | | -0.261264 |
|
||
| 7 3 | 1 1 | 16 | | -0.261264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066883 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047740 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.076751 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041986 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041986 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.046639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195763
|
||
|
||
Printed all double excitations greater than 0.040949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0846 %
|
||
|
||
Double Excitation Contribution : 3.9154 %
|
||
|
||
||T1||/||T2|| : 4.9538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.346663 |
|
||
| 1 5 | 2 1 | 20 | | 0.328760 |
|
||
| 5 1 | 1 2 | 7 | | 0.282265 |
|
||
| 6 2 | 1 1 | 13 | | 0.567401 |
|
||
| 7 3 | 1 1 | 16 | | 0.567401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.039833 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.041962 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.041962 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.039833 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.048628 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196045
|
||
|
||
Printed all double excitations greater than 0.039575
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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 0.6930092376 18.8577406260
|
||
2 0.7365882882 20.0435869145
|
||
3 0.8053001162 21.9133308671
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.557014846030540
|
||
@@ 5 2 -107.513435795462044
|
||
@@ 5 3 -107.444723967421652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 0.3917 %
|
||
|
||
||T1||/||T2|| : 13.7896
|
||
|
||
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 | 13 | | 0.679957 |
|
||
| 7 3 | 1 1 | 16 | | 0.679957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004866 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004866 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004157 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006003 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003155 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005012 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004714 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003113 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003248 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004755 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004621 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007564 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006185 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009937 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003322 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003861 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012840 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010005 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003571 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003087 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008129 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004836 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004157 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004714 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003113 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006185 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009937 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003322 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003861 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008018 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010005 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007977 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012840 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006003 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003155 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005012 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003248 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004755 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004621 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007564 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006406 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004676 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003087 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003571 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003091 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004113 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004113 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005002 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003711 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005002 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008129 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004836 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003711 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004697 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004269 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004081 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004242 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003619 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007473 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007473 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003181 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011044 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011044 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006298 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005603 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003619 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003081 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003040 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004020 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003265 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004144 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003068 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003161 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003625 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004150 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006226 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009255 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003366 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004468 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007101 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.006824 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004373 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009255 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003366 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003478 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007270 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005294 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004697 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004269 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004081 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004242 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011044 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003619 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003619 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007473 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003181 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011044 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006298 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005603 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003081 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003040 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004020 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007473 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003265 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004144 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003068 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003161 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003625 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009255 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003366 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007101 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.006824 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004373 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004468 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004150 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006226 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009255 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003366 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007270 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003478 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005294 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004714 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004714 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008018 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004676 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007977 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003091 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.002893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 0.4547 %
|
||
|
||
||T1||/||T2|| : 13.2757
|
||
|
||
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 | 13 | | -0.690944 |
|
||
| 7 3 | 1 1 | 16 | | 0.690944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003162 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003162 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003294 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003294 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004383 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003411 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010266 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.009503 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005604 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004828 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003171 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003824 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004171 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004590 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007401 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006683 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.011324 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003034 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003236 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004111 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013200 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009889 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003529 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008586 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005672 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006410 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005416 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004383 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003411 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004828 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003171 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006683 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011324 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003236 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004111 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007959 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009889 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010266 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013200 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003758 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.009503 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005604 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003824 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004171 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004590 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007401 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003989 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008586 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003554 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005672 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003034 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003529 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003758 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003670 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003670 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004739 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003243 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004739 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006410 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005416 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003243 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004880 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004381 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004267 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004174 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003548 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007704 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003695 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011334 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007019 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006397 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005883 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003354 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003413 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004123 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004130 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003730 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003128 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003070 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003467 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005344 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004157 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006475 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003292 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009073 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003310 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003963 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004073 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006995 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008811 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003800 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005312 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003316 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003808 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005204 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004880 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004381 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004267 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004174 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007019 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003548 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007704 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003695 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011334 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006397 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005883 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003354 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003413 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004123 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004130 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003730 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003963 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003128 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003070 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003467 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005344 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009073 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003310 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003808 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006995 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008811 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003800 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005312 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004073 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004157 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006475 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003292 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003316 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005204 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004581 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006767 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005034 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003089 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006434 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004581 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006767 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005034 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007959 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003554 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003089 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006434 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.003005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1418 % / 0.6520 %
|
||
|
||
||T1||/||T2|| : 11.1796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.436736 |
|
||
| 5 1 | 1 2 | 7 | | 0.858448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.019112 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022760 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022760 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019172 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.199205
|
||
|
||
|
||
Printed all double excitations greater than 0.017819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.5993159663 16.3082170220
|
||
2 0.9332522702 25.3950860893
|
||
3 1.0993544390 29.9149560219
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.650708117357127
|
||
@@ 6 2 -107.316771813451325
|
||
@@ 6 3 -107.150669644677066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6689 %
|
||
|
||
Double Excitation Contribution : 4.3311 %
|
||
|
||
||T1||/||T2|| : 4.6999
|
||
|
||
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 | 4 | | 0.967207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.110911 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.047436 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071829 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195621
|
||
|
||
Printed all double excitations greater than 0.041623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7114 %
|
||
|
||
Double Excitation Contribution : 4.2886 %
|
||
|
||
||T1||/||T2|| : 4.7242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.974913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.072353 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.069738 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058815 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.061725 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.050382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2539 %
|
||
|
||
Double Excitation Contribution : 4.7461 %
|
||
|
||
||T1||/||T2|| : 4.4800
|
||
|
||
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 | 7 | | 0.971983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056448 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069751 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.054798 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.047177 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.054084 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.086440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.195196
|
||
|
||
Printed all double excitations greater than 0.043571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.5363378108 14.5944942367
|
||
2 0.9182439209 24.9866881290
|
||
3 1.0852887798 29.5322099662
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.713686272828042
|
||
@@ 6 2 -107.331780162791603
|
||
@@ 6 3 -107.164735303840075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 0.7373 %
|
||
|
||
||T1||/||T2|| : 10.3757
|
||
|
||
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 | 4 | | 0.979785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.020862 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038578 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021701 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023521 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1605 % / 0.9488 %
|
||
|
||
||T1||/||T2|| : 9.4416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.985015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035929 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.036274 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.022212 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 1.1029 %
|
||
|
||
||T1||/||T2|| : 8.5936
|
||
|
||
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 | 7 | | 0.984710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.025262 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.036695 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029169 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.024058 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031050 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.030601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.5993159663 16.3082170220
|
||
2 0.9332522702 25.3950860893
|
||
3 1.0993544390 29.9149560219
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.650708117357127
|
||
@@ 7 2 -107.316771813451297
|
||
@@ 7 3 -107.150669644677080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6689 %
|
||
|
||
Double Excitation Contribution : 4.3311 %
|
||
|
||
||T1||/||T2|| : 4.6999
|
||
|
||
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 | 4 | | 0.967207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071829 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.047436 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.110911 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195621
|
||
|
||
Printed all double excitations greater than 0.041623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7114 %
|
||
|
||
Double Excitation Contribution : 4.2886 %
|
||
|
||
||T1||/||T2|| : 4.7242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.974913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.069738 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.072353 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058815 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.061725 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.050382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195664
|
||
|
||
Printed all double excitations greater than 0.041418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2539 %
|
||
|
||
Double Excitation Contribution : 4.7461 %
|
||
|
||
||T1||/||T2|| : 4.4800
|
||
|
||
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 | 8 | | 0.971983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056448 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069751 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.054084 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.047177 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.054798 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.086440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.195196
|
||
|
||
Printed all double excitations greater than 0.043571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.5363378108 14.5944942367
|
||
2 0.9182439209 24.9866881290
|
||
3 1.0852887798 29.5322099662
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.713686272828042
|
||
@@ 7 2 -107.331780162791588
|
||
@@ 7 3 -107.164735303840104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 0.7373 %
|
||
|
||
||T1||/||T2|| : 10.3757
|
||
|
||
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 | 4 | | 0.979785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021097 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038578 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021701 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.020862 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1605 % / 0.9488 %
|
||
|
||
||T1||/||T2|| : 9.4416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.985015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.036274 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035929 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.022212 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 1.1029 %
|
||
|
||
||T1||/||T2|| : 8.5936
|
||
|
||
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 | 8 | | 0.984710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.025262 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.036695 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031050 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.024058 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029169 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.030601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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 0.7732463178 21.0411026431
|
||
2 0.7782900182 21.1783487111
|
||
3 1.3450881083 36.6017093111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.476777765835365
|
||
@@ 8 2 -107.471734065484753
|
||
@@ 8 3 -106.904935975354775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9264 %
|
||
|
||
Double Excitation Contribution : 2.0736 %
|
||
|
||
||T1||/||T2|| : 6.8721
|
||
|
||
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 | 6 | | 0.689917 |
|
||
| 7 2 | 1 1 | 3 | | -0.689917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006258 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006258 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006065 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006065 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013095 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010076 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.009488 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.015882 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.012879 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.008700 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008688 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010556 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010556 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.008700 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008688 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013095 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010076 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.007135 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.015882 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.007135 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.009488 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.012879 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006115 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009077 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006115 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009077 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009684 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008886 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008571 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008012 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022039 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006317 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006317 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015279 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.007609 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022039 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012448 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.011965 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008141 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015279 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008989 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008675 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006385 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010599 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.007829 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.007829 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | 263 | 0.006238 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010599 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.018693 |
|
||
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006723 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.018693 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006723 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011116 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009684 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008886 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008571 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008012 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006317 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015279 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015279 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.007609 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022039 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022039 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012448 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.011965 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006317 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008141 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008989 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008675 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006385 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010599 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010599 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.007829 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.007829 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | 471 | -0.006238 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.018693 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006723 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.018693 |
|
||
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006723 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011116 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023403 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006105 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.019821 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006051 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.015240 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010076 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.008355 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.011165 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.012879 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008374 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.014503 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012912 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010419 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.007013 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013095 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.027192 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015165 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.019666 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.012179 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.008771 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.007013 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013095 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023403 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006105 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010076 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.008355 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.012879 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.019666 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.008771 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.027192 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015165 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.019821 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006051 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.011165 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008374 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.014503 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010419 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.015240 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.012179 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197916
|
||
|
||
Printed all double excitations greater than 0.005760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7544 %
|
||
|
||
Double Excitation Contribution : 3.2456 %
|
||
|
||
||T1||/||T2|| : 5.4600
|
||
|
||
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 | 6 | | 0.687807 |
|
||
| 7 2 | 1 1 | 3 | | 0.687807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068078 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196728
|
||
|
||
Printed all double excitations greater than 0.036031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0703 %
|
||
|
||
Double Excitation Contribution : 99.9297 %
|
||
|
||
||T1||/||T2|| : 0.0265
|
||
|
||
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 | 7 | | 0.018322 |
|
||
| 7 2 | 2 1 | 4 | | -0.018326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.648986 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.648986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9182
|
||
|
||
Printed all single excitations greater than 0.005302
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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 0.7365880220 20.0435796721
|
||
2 0.7664756140 20.8568624210
|
||
3 1.1723786775 31.9020466319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.513436061613817
|
||
@@ 8 2 -107.483548469618810
|
||
@@ 8 3 -107.077645406194264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 0.4546 %
|
||
|
||
||T1||/||T2|| : 13.2758
|
||
|
||
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 | 6 | | 0.690942 |
|
||
| 7 2 | 1 1 | 3 | | 0.690942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003295 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003295 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003162 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003162 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004828 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004469 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005935 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004084 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003959 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005117 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003554 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005117 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004084 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004828 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003671 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.007958 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005935 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003671 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004469 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003989 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003959 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003244 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004739 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003244 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004739 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004880 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004382 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004267 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004174 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011334 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003548 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003697 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007019 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006397 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005883 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003354 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003413 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004122 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007705 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004127 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003726 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003128 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003070 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003468 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003808 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003963 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005344 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004157 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006475 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003089 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004073 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006998 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008810 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003798 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005311 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009074 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003310 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003316 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005204 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003293 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004880 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004382 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004267 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004174 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007705 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003697 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007019 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011334 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006397 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005883 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003548 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003354 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003413 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004122 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004127 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003726 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003128 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003070 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003468 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005344 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003293 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003963 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006998 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008810 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003798 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005311 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004073 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004157 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006475 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009074 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003310 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003808 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003089 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003316 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005204 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006686 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011322 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.009500 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007575 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004382 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005036 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003236 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004111 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005604 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006434 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003823 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004171 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004590 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007402 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006411 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005416 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003411 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004581 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006767 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003171 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.013440 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005824 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.009649 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004044 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004302 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004382 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003411 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004581 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006767 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003171 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006686 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011322 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005036 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003236 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004111 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006434 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.007958 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.009649 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004302 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.013440 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005824 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.009500 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005604 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003823 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004171 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004590 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007402 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005416 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003989 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007575 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003554 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004044 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.003004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1384 % / 0.8318 %
|
||
|
||
||T1||/||T2|| : 10.1030
|
||
|
||
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 | 6 | | -0.693328 |
|
||
| 7 2 | 1 1 | 3 | | 0.693328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035198 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
|
||
Printed all double excitations greater than 0.019700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5203 % / 97.4336 %
|
||
|
||
||T1||/||T2|| : 0.1445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.112110 |
|
||
| 8 1 | 1 2 | 2 | | -0.087998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.674264 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.674264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.028608
|
||
|
||
|
||
Printed all double excitations greater than 0.197943
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.2500240836523204
|
||
Iter. 1: Coupled cluster CC3 energy : -108.2548007444323162
|
||
Iter. 2: Coupled cluster CC3 energy : -108.2549659206706565
|
||
Iter. 3: Coupled cluster CC3 energy : -108.2550455850840194
|
||
Iter. 4: Coupled cluster CC3 energy : -108.2550465719982355
|
||
Iter. 5: Coupled cluster CC3 energy : -108.2550465121023393
|
||
Iter. 6: Coupled cluster CC3 energy : -108.2550465489263445
|
||
Iter. 7: Coupled cluster CC3 energy : -108.2550465493265790
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.255046549327
|
||
Final 2-norm of the CC vector function: 8.13406536D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
|
||
Total RSTAR energy: -108.2500240837
|
||
|
||
Total CC3 energy: -108.2550465493
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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= 1.094406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9036081892 24.5884296129
|
||
2 0.9749395534 26.5294547702
|
||
3 1.0931413914 29.7458903978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.351438360079982
|
||
@@ 1 2 -107.280106995886158
|
||
@@ 1 3 -107.161905157904627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0364 %
|
||
|
||
Double Excitation Contribution : 4.9636 %
|
||
|
||
||T1||/||T2|| : 4.3757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.303413 |
|
||
| 5 5 | 1 1 | 15 | | 0.895640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059938 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051861 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060315 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.068034 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.068034 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194973
|
||
|
||
Printed all double excitations greater than 0.044558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9289 %
|
||
|
||
Double Excitation Contribution : 6.0711 %
|
||
|
||
||T1||/||T2|| : 3.9334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.895191 |
|
||
| 5 5 | 1 1 | 15 | | -0.327966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061653 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062017 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062017 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089536 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193834
|
||
|
||
Printed all double excitations greater than 0.049279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8487 %
|
||
|
||
Double Excitation Contribution : 6.1513 %
|
||
|
||
||T1||/||T2|| : 3.9060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.928141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.068407 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.049998 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.068407 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.049998 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.081762 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.081762 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.193751
|
||
|
||
Printed all double excitations greater than 0.049603
|
||
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= 1.093141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.903607 24.588404
|
||
2 0.974938 26.529421
|
||
3 1.093141 29.745878
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.161905622664136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0364 %
|
||
|
||
Double Excitation Contribution : 4.9636 %
|
||
|
||
||T1||/||T2|| : 4.3757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.303407 |
|
||
| 5 5 | 1 1 | 15 | | 0.895642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059938 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051861 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060315 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.068034 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.068034 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194973
|
||
|
||
Printed all double excitations greater than 0.044558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9290 %
|
||
|
||
Double Excitation Contribution : 6.0710 %
|
||
|
||
||T1||/||T2|| : 3.9334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.895194 |
|
||
| 5 5 | 1 1 | 15 | | -0.327957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061653 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062016 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062016 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089536 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193834
|
||
|
||
Printed all double excitations greater than 0.049279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8488 %
|
||
|
||
Double Excitation Contribution : 6.1512 %
|
||
|
||
||T1||/||T2|| : 3.9060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.928141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.068407 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.049998 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.068407 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.049998 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.081762 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.081762 |
|
||
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.193751
|
||
|
||
Printed all double excitations greater than 0.049603
|
||
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= 0.974938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.903591 24.587974
|
||
2 0.974935 26.529323
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.280111830082518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0633 %
|
||
|
||
Double Excitation Contribution : 4.9367 %
|
||
|
||
||T1||/||T2|| : 4.3882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.303492 |
|
||
| 5 5 | 1 1 | 15 | | 0.895786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059834 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051760 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060088 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.067678 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.067678 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.044437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9730 %
|
||
|
||
Double Excitation Contribution : 6.0270 %
|
||
|
||
||T1||/||T2|| : 3.9487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.895424 |
|
||
| 5 5 | 1 1 | 15 | | -0.327999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061456 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.061576 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.061576 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089149 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.193879
|
||
|
||
Printed all double excitations greater than 0.049100
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.903591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.903583 24.587753
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.351463229960473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0775 %
|
||
|
||
Double Excitation Contribution : 4.9225 %
|
||
|
||
||T1||/||T2|| : 4.3949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.303435 |
|
||
| 5 5 | 1 1 | 15 | | 0.895898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059766 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051691 |
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.059965 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.067493 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.067493 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.195015
|
||
|
||
Printed all double excitations greater than 0.044373
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.011654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8083961798 21.9975790434
|
||
2 0.9585404942 26.0832136688
|
||
3 1.0111978936 27.5160943961
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.446650369489788
|
||
@@ 1 2 -107.296506055114563
|
||
@@ 1 3 -107.243848655688808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.5983 %
|
||
|
||
||T1||/||T2|| : 11.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.490768 |
|
||
| 1 1 | 2 2 | 7 | | -0.215710 |
|
||
| 5 5 | 1 1 | 15 | | 0.832378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017934 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021725 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021725 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019143 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3947 % / 1.3878 %
|
||
|
||
||T1||/||T2|| : 7.4231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.849211 |
|
||
| 1 1 | 2 2 | 7 | | 0.273946 |
|
||
| 5 5 | 1 1 | 15 | | -0.410159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037405 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031444 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031444 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042433 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198210
|
||
|
||
|
||
Printed all double excitations greater than 0.026702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5045 % / 1.3051 %
|
||
|
||
||T1||/||T2|| : 7.3663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.816179 |
|
||
| 2 2 | 1 1 | 11 | | -0.300355 |
|
||
| 3 3 | 1 1 | 13 | | -0.300355 |
|
||
| 5 5 | 1 1 | 15 | | 0.323277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028544 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028544 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037728 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198182
|
||
|
||
|
||
Printed all double excitations greater than 0.026904
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.011198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808396 21.997572
|
||
2 0.958540 26.083187
|
||
3 1.011197 27.516071
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.243849516841181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.5983 %
|
||
|
||
||T1||/||T2|| : 11.5583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.490767 |
|
||
| 1 1 | 2 2 | 7 | | -0.215710 |
|
||
| 5 5 | 1 1 | 15 | | 0.832379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017934 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021725 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021725 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019143 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3947 % / 1.3878 %
|
||
|
||
||T1||/||T2|| : 7.4231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.849213 |
|
||
| 1 1 | 2 2 | 7 | | 0.273940 |
|
||
| 5 5 | 1 1 | 15 | | -0.410161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037405 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031444 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031444 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042434 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198210
|
||
|
||
|
||
Printed all double excitations greater than 0.026702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5045 % / 1.3050 %
|
||
|
||
||T1||/||T2|| : 7.3663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.816182 |
|
||
| 2 2 | 1 1 | 11 | | -0.300356 |
|
||
| 3 3 | 1 1 | 13 | | -0.300356 |
|
||
| 5 5 | 1 1 | 15 | | 0.323271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028544 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028544 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037728 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198182
|
||
|
||
|
||
Printed all double excitations greater than 0.026904
|
||
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= 0.958540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808391 21.997426
|
||
2 0.958527 26.082836
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.296519929953931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 0.5975 %
|
||
|
||
||T1||/||T2|| : 11.5670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.490756 |
|
||
| 1 1 | 2 2 | 7 | | -0.215674 |
|
||
| 5 5 | 1 1 | 15 | | 0.832402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017912 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021695 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021695 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019128 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3934 % / 1.3841 %
|
||
|
||
||T1||/||T2|| : 7.4335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.849264 |
|
||
| 1 1 | 2 2 | 7 | | 0.273867 |
|
||
| 5 5 | 1 1 | 15 | | -0.410172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037352 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031375 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031375 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042366 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026665
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808383 21.997211
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.446663881497145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 0.5947 %
|
||
|
||
||T1||/||T2|| : 11.5956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.490703 |
|
||
| 1 1 | 2 2 | 7 | | -0.215618 |
|
||
| 5 5 | 1 1 | 15 | | 0.832474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017846 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021596 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021596 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019056 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017184
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 1.165392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6502447544 17.6940598428
|
||
2 0.9268730803 25.2214995008
|
||
3 1.1625376621 31.6342589831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.604801794915900
|
||
@@ 2 2 -107.328173469069228
|
||
@@ 2 3 -107.092508887185716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0617 %
|
||
|
||
Double Excitation Contribution : 5.9383 %
|
||
|
||
||T1||/||T2|| : 3.9799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.960720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138145 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053189 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091199 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.049352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193971
|
||
|
||
Printed all double excitations greater than 0.048737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0551 %
|
||
|
||
Double Excitation Contribution : 4.9449 %
|
||
|
||
||T1||/||T2|| : 4.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.970084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076698 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075750 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.044474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2585 %
|
||
|
||
Double Excitation Contribution : 4.7415 %
|
||
|
||
||T1||/||T2|| : 4.4822
|
||
|
||
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 | 5 | | 0.971571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051380 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068738 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.075479 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.066408 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.050601 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.062082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195201
|
||
|
||
Printed all double excitations greater than 0.043550
|
||
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= 1.162538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650245 17.694057
|
||
2 0.926872 25.221463
|
||
3 1.162540 31.634314
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.092506855483165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0617 %
|
||
|
||
Double Excitation Contribution : 5.9383 %
|
||
|
||
||T1||/||T2|| : 3.9799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.960720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138145 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053189 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091199 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.049352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193971
|
||
|
||
Printed all double excitations greater than 0.048737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0551 %
|
||
|
||
Double Excitation Contribution : 4.9449 %
|
||
|
||
||T1||/||T2|| : 4.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.970084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076698 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075750 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.044474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2585 %
|
||
|
||
Double Excitation Contribution : 4.7415 %
|
||
|
||
||T1||/||T2|| : 4.4822
|
||
|
||
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 | 5 | | 0.971571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051380 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068738 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.075479 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.066408 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 |
|
||
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.050601 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.062082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195201
|
||
|
||
Printed all double excitations greater than 0.043550
|
||
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= 0.926872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650289 17.695268
|
||
2 0.926845 25.220743
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.328201287088262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1267 %
|
||
|
||
Double Excitation Contribution : 5.8733 %
|
||
|
||
||T1||/||T2|| : 4.0033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.961078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137045 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053068 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.090354 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053667 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.048973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194038
|
||
|
||
Printed all double excitations greater than 0.048470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1075 %
|
||
|
||
Double Excitation Contribution : 4.8925 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.970363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076273 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049109 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045692 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075214 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044238
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.650289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650344 17.696758
|
||
|
||
Converged root to diff. -0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.604702636670737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1912 %
|
||
|
||
Double Excitation Contribution : 5.8088 %
|
||
|
||
||T1||/||T2|| : 4.0268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.961433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135947 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052928 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.089535 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053395 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.048575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194104
|
||
|
||
Printed all double excitations greater than 0.048203
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 1.143797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5482569396 14.9188302286
|
||
2 0.8992902066 24.4709313274
|
||
3 1.1414772806 31.0611768502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.706789609749734
|
||
@@ 2 2 -107.355756342750098
|
||
@@ 2 3 -107.113569268693638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1820 % / 0.8828 %
|
||
|
||
||T1||/||T2|| : 9.6396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024456 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024688 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044706 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023476 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 1.0594 %
|
||
|
||
||T1||/||T2|| : 8.6678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.984210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039207 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1804 % / 0.9896 %
|
||
|
||
||T1||/||T2|| : 9.1908
|
||
|
||
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 | 5 | | 0.981157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026411 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036594 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.026373 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026911 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021633
|
||
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= 1.141477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548255 14.918781
|
||
2 0.899287 24.470857
|
||
3 1.141477 31.061167
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.113569627116362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1820 % / 0.8828 %
|
||
|
||
||T1||/||T2|| : 9.6396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024456 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024688 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044706 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023476 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 1.0594 %
|
||
|
||
||T1||/||T2|| : 8.6678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.984210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039207 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1804 % / 0.9896 %
|
||
|
||
||T1||/||T2|| : 9.1908
|
||
|
||
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 | 5 | | 0.981157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026411 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036594 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.026373 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026911 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021633
|
||
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= 0.899287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548272 14.919232
|
||
2 0.899258 24.470065
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.355788183869109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1804 % / 0.8749 %
|
||
|
||
||T1||/||T2|| : 9.6832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024269 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024478 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044360 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023417 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2514 % / 1.0496 %
|
||
|
||
||T1||/||T2|| : 8.7101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.984299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025446 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.038957 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.038866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198695
|
||
|
||
|
||
Printed all double excitations greater than 0.022812
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548304 14.920109
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.706742615532718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1786 % / 0.8651 %
|
||
|
||
||T1||/||T2|| : 9.7376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024051 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024229 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.043909 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023331 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 1.165392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6502447544 17.6940598428
|
||
2 0.9268730803 25.2214995008
|
||
3 1.1625376621 31.6342589831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.604801794915900
|
||
@@ 3 2 -107.328173469069228
|
||
@@ 3 3 -107.092508887185716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0617 %
|
||
|
||
Double Excitation Contribution : 5.9383 %
|
||
|
||
||T1||/||T2|| : 3.9799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.960720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091199 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138145 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053189 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.049352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193971
|
||
|
||
Printed all double excitations greater than 0.048737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0551 %
|
||
|
||
Double Excitation Contribution : 4.9449 %
|
||
|
||
||T1||/||T2|| : 4.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.970084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076698 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079970 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.044474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2585 %
|
||
|
||
Double Excitation Contribution : 4.7415 %
|
||
|
||
||T1||/||T2|| : 4.4822
|
||
|
||
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 | 6 | | 0.971571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.075479 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051380 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.066408 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068738 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.062082 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.050601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195201
|
||
|
||
Printed all double excitations greater than 0.043550
|
||
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= 1.162538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650245 17.694057
|
||
2 0.926872 25.221463
|
||
3 1.162540 31.634314
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.092506855483165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0617 %
|
||
|
||
Double Excitation Contribution : 5.9383 %
|
||
|
||
||T1||/||T2|| : 3.9799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.960720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091199 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138145 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053189 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.049352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193971
|
||
|
||
Printed all double excitations greater than 0.048737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0551 %
|
||
|
||
Double Excitation Contribution : 4.9449 %
|
||
|
||
||T1||/||T2|| : 4.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.970084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076698 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079970 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.044474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2585 %
|
||
|
||
Double Excitation Contribution : 4.7415 %
|
||
|
||
||T1||/||T2|| : 4.4822
|
||
|
||
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 | 6 | | 0.971571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.075479 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051380 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.066408 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068738 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.062082 |
|
||
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.050601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195201
|
||
|
||
Printed all double excitations greater than 0.043550
|
||
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= 0.926872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650289 17.695268
|
||
2 0.926845 25.220743
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.328201287088262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1267 %
|
||
|
||
Double Excitation Contribution : 5.8733 %
|
||
|
||
||T1||/||T2|| : 4.0033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.961078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.090354 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.137045 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053068 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053667 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.048973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194038
|
||
|
||
Printed all double excitations greater than 0.048470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1075 %
|
||
|
||
Double Excitation Contribution : 4.8925 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.970363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076273 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049109 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045692 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079344 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044238
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.650289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650344 17.696758
|
||
|
||
Converged root to diff. -0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.604702636670737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1912 %
|
||
|
||
Double Excitation Contribution : 5.8088 %
|
||
|
||
||T1||/||T2|| : 4.0268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.961433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.089535 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.135947 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052928 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053395 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.048575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194104
|
||
|
||
Printed all double excitations greater than 0.048203
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 1.143797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5482569396 14.9188302286
|
||
2 0.8992902066 24.4709313274
|
||
3 1.1414772806 31.0611768502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.706789609749734
|
||
@@ 3 2 -107.355756342750098
|
||
@@ 3 3 -107.113569268693638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1820 % / 0.8828 %
|
||
|
||
||T1||/||T2|| : 9.6396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044706 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023476 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024456 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 1.0594 %
|
||
|
||
||T1||/||T2|| : 8.6678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.984210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039135 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1804 % / 0.9896 %
|
||
|
||
||T1||/||T2|| : 9.1908
|
||
|
||
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 | 6 | | 0.981157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.026373 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026411 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026911 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036594 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021633
|
||
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= 1.141477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548255 14.918781
|
||
2 0.899287 24.470857
|
||
3 1.141477 31.061167
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.113569627116362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1820 % / 0.8828 %
|
||
|
||
||T1||/||T2|| : 9.6396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044706 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023476 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024456 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 1.0594 %
|
||
|
||
||T1||/||T2|| : 8.6678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.984210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039135 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1804 % / 0.9896 %
|
||
|
||
||T1||/||T2|| : 9.1908
|
||
|
||
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 | 6 | | 0.981157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.026373 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026411 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026911 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036594 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021633
|
||
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= 0.899287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548272 14.919232
|
||
2 0.899258 24.470065
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.355788183869109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1804 % / 0.8749 %
|
||
|
||
||T1||/||T2|| : 9.6832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044360 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023417 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024269 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027091 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2514 % / 1.0496 %
|
||
|
||
||T1||/||T2|| : 8.7101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.984299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025446 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.038866 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.038957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198695
|
||
|
||
|
||
Printed all double excitations greater than 0.022812
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548304 14.920109
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.706742615532718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1786 % / 0.8651 %
|
||
|
||
||T1||/||T2|| : 9.7376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.043909 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023331 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024051 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026922 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.175458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1023891080 29.9975335660
|
||
2 1.1116047534 30.2483040345
|
||
3 1.1148663055 30.3370553818
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.152657441349433
|
||
@@ 4 2 -107.143441795920850
|
||
@@ 4 3 -107.140180243824602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5631 %
|
||
|
||
Double Excitation Contribution : 99.4369 %
|
||
|
||
||T1||/||T2|| : 0.0752
|
||
|
||
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 | 5 | | 0.028027 |
|
||
| 3 2 | 1 1 | 3 | | 0.028027 |
|
||
| 4 1 | 1 2 | 2 | | -0.052817 |
|
||
| 8 5 | 1 1 | 7 | | 0.035593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.626844 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.732514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.015008
|
||
|
||
Printed all double excitations greater than 0.199436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1184 %
|
||
|
||
Double Excitation Contribution : 3.8816 %
|
||
|
||
||T1||/||T2|| : 4.9762
|
||
|
||
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 | 5 | | 0.693236 |
|
||
| 3 2 | 1 1 | 3 | | 0.693236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.041016 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.041016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196080
|
||
|
||
Printed all double excitations greater than 0.039403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0672 %
|
||
|
||
Double Excitation Contribution : 3.9328 %
|
||
|
||
||T1||/||T2|| : 4.9424
|
||
|
||
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 | 5 | | -0.693062 |
|
||
| 3 2 | 1 1 | 3 | | 0.693062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043446 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043446 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043337 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039662
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.114866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103594 30.030326
|
||
2 1.111659 30.249770
|
||
3 1.114920 30.338516
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.140126561401630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6160 %
|
||
|
||
Double Excitation Contribution : 99.3840 %
|
||
|
||
||T1||/||T2|| : 0.0787
|
||
|
||
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 | 5 | | 0.032288 |
|
||
| 3 2 | 1 1 | 3 | | 0.032288 |
|
||
| 4 1 | 1 2 | 2 | | -0.052927 |
|
||
| 8 5 | 1 1 | 7 | | 0.035645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627110 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.015697
|
||
|
||
Printed all double excitations greater than 0.199383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1003 %
|
||
|
||
Double Excitation Contribution : 3.8997 %
|
||
|
||
||T1||/||T2|| : 4.9642
|
||
|
||
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 | 5 | | 0.693170 |
|
||
| 3 2 | 1 1 | 3 | | 0.693170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040972 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196061
|
||
|
||
Printed all double excitations greater than 0.039495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0774 %
|
||
|
||
Double Excitation Contribution : 3.9226 %
|
||
|
||
||T1||/||T2|| : 4.9491
|
||
|
||
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 | 5 | | -0.693099 |
|
||
| 3 2 | 1 1 | 3 | | 0.693099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043287 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043287 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043213 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196038
|
||
|
||
Printed all double excitations greater than 0.039611
|
||
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= 1.111659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103657 30.032029
|
||
2 1.111661 30.249832
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.143385641743976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6193 %
|
||
|
||
Double Excitation Contribution : 99.3807 %
|
||
|
||
||T1||/||T2|| : 0.0789
|
||
|
||
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 | 5 | | 0.032548 |
|
||
| 3 2 | 1 1 | 3 | | 0.032548 |
|
||
| 4 1 | 1 2 | 2 | | -0.052926 |
|
||
| 8 5 | 1 1 | 7 | | 0.035643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627100 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.015740
|
||
|
||
Printed all double excitations greater than 0.199380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0985 %
|
||
|
||
Double Excitation Contribution : 3.9015 %
|
||
|
||
||T1||/||T2|| : 4.9630
|
||
|
||
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 | 5 | | 0.693163 |
|
||
| 3 2 | 1 1 | 3 | | 0.693163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040971 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196060
|
||
|
||
Printed all double excitations greater than 0.039504
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103813 30.036280
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103810 30.036197
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.151236579991036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6196 %
|
||
|
||
Double Excitation Contribution : 99.3804 %
|
||
|
||
||T1||/||T2|| : 0.0790
|
||
|
||
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 | 5 | | 0.032557 |
|
||
| 3 2 | 1 1 | 3 | | 0.032557 |
|
||
| 4 1 | 1 2 | 2 | | -0.052930 |
|
||
| 8 5 | 1 1 | 7 | | 0.035652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627145 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.015743
|
||
|
||
Printed all double excitations greater than 0.199379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.147508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0734558184 29.2102187059
|
||
2 1.0895272765 29.6475453286
|
||
3 1.1160588727 30.3695067865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.181590730963549
|
||
@@ 4 2 -107.165519272805952
|
||
@@ 4 3 -107.138987676607059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7382 % / 99.2036 %
|
||
|
||
||T1||/||T2|| : 0.0241
|
||
|
||
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 | 5 | | -0.017048 |
|
||
| 3 2 | 1 1 | 3 | | 0.017048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621309 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.734021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.004827
|
||
|
||
|
||
Printed all double excitations greater than 0.199942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.8672 %
|
||
|
||
||T1||/||T2|| : 9.8322
|
||
|
||
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 | 5 | | 0.703418 |
|
||
| 3 2 | 1 1 | 3 | | 0.703418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004385 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004569 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004385 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005162 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004569 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005162 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006356 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010918 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006941 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006647 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011903 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007181 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019204 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007365 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010918 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006356 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006941 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004192 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007266 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004192 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008568 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007266 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008174 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011225 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017788 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006647 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011903 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019204 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007181 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007365 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008174 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011225 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017788 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006934 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016376 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004871 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005386 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010691 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012859 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004491 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014779 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005597 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011936 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009428 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016093 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004681 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007148 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005597 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006934 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010691 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012859 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016376 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011936 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004491 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009428 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016093 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004681 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007148 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004871 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014779 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005386 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005654 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020075 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008284 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004561 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004757 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005654 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020075 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008284 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004757 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004561 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006430 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006430 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008213 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008862 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005867 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007414 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013562 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008621 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004700 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005192 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007867 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008621 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005192 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008213 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007414 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008862 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005867 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004700 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007867 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013562 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.004047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1693 % / 1.0014 %
|
||
|
||
||T1||/||T2|| : 9.1878
|
||
|
||
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 | 5 | | 0.702955 |
|
||
| 3 2 | 1 1 | 3 | | -0.702955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010052 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004506 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.006005 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004665 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004506 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.007340 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.006005 |
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | -0.005118 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005344 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004665 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005344 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006679 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008515 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008515 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.007351 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007661 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.013272 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007433 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.020451 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.007468 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008515 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006679 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007351 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008515 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005164 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005966 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004756 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005966 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006501 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004756 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004756 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004756 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008700 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012852 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.019161 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007661 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.013272 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.020451 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007433 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007468 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008700 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012852 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019161 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.009319 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006978 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.018926 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004959 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005484 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006978 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004476 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010432 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012773 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004531 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.016318 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006978 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004476 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005730 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011857 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004476 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.009109 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.016103 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005726 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004522 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007027 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005730 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005726 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006978 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010432 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012773 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.018926 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011857 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004476 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004531 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009109 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016103 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004522 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007027 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004959 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.016318 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005484 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005484 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005484 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007605 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006893 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005410 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020944 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008409 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007605 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006893 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004885 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004458 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005410 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.020944 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.008409 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004885 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004458 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006683 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006683 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008605 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008372 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005964 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006062 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.015443 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011295 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008191 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004788 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009169 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007499 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008191 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007499 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004788 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008605 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006062 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008372 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005964 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009169 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.015443 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.004328
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.116059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.074092 29.227524
|
||
2 1.089549 29.648142
|
||
3 1.116088 30.370304
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.138958367756132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7387 % / 99.2018 %
|
||
|
||
||T1||/||T2|| : 0.0244
|
||
|
||
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 | 5 | | -0.017235 |
|
||
| 3 2 | 1 1 | 3 | | 0.017235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621485 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.004880
|
||
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1564 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 9.8376
|
||
|
||
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 | 5 | | 0.703422 |
|
||
| 3 2 | 1 1 | 3 | | 0.703422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004384 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004570 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004384 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005167 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004570 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005167 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006354 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010916 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006938 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006643 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011899 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007182 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019173 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007358 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010916 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006354 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006938 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004191 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007262 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004191 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008563 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007262 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008165 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011212 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017776 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006643 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011899 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019173 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007182 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007358 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008165 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011212 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017776 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006932 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016367 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004870 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005385 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010683 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012852 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014771 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005588 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011930 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009421 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016085 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004676 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007144 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005588 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006932 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010683 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012852 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016367 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011930 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009421 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016085 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004676 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007144 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004870 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014771 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005385 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005653 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020056 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008280 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004559 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004755 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005653 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020056 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008280 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004755 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004559 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006436 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006436 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008211 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008854 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005868 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007409 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013558 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008617 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004696 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005190 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007863 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008617 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005190 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008211 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007409 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008854 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005868 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004696 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007863 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013558 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.004045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 1.0002 %
|
||
|
||
||T1||/||T2|| : 9.1935
|
||
|
||
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 | 5 | | 0.702960 |
|
||
| 3 2 | 1 1 | 3 | | -0.702960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010050 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004503 |
|
||
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005999 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004664 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004503 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.007334 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005999 |
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | -0.005114 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005346 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004664 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005346 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006676 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008514 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008514 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.007346 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007658 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.013266 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007431 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.020429 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.007461 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008514 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006676 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007346 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008514 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005158 |
|
||
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005958 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004755 |
|
||
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005958 |
|
||
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006495 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004755 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004755 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004755 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008693 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012844 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.019150 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007658 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.013266 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.020429 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007431 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007461 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008693 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012844 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019150 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.009351 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006976 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.018911 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004959 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005483 |
|
||
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006976 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004474 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010422 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012764 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004530 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.016304 |
|
||
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006976 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004474 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005726 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011849 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004474 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.009100 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.016093 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005726 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004520 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007026 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005726 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005726 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006976 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010422 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012764 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.018911 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011849 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004474 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004530 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009100 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016093 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004520 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007026 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004959 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.016304 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005483 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005483 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005483 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007594 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006893 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005407 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020912 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008400 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007594 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006893 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004882 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004458 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005407 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.020912 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.008400 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004882 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004458 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006685 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006685 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008598 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008366 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005963 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006060 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.015435 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011293 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008180 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004787 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009163 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007496 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008180 |
|
||
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007496 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004787 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008598 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006060 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008366 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005963 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009163 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.015435 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.004325
|
||
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= 1.089549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.074618 29.241855
|
||
2 1.089552 29.648216
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.165494630316203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7394 % / 99.2007 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
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 | 5 | | -0.017290 |
|
||
| 3 2 | 1 1 | 3 | | 0.017290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621739 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.004895
|
||
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1564 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 9.8376
|
||
|
||
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 | 5 | | 0.703422 |
|
||
| 3 2 | 1 1 | 3 | | 0.703422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004384 |
|
||
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004570 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004384 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005167 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004570 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005167 |
|
||
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006354 |
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010916 |
|
||
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006938 |
|
||
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006643 |
|
||
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011899 |
|
||
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007182 |
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019173 |
|
||
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007358 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010916 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006354 |
|
||
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006938 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 |
|
||
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004191 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007262 |
|
||
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004191 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008563 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007262 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008165 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011212 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017776 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006643 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011899 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019173 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007182 |
|
||
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007358 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008165 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011212 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017776 |
|
||
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006932 |
|
||
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016367 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004870 |
|
||
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005385 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010683 |
|
||
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012852 |
|
||
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
|
||
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014771 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005588 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011930 |
|
||
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009421 |
|
||
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016085 |
|
||
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004676 |
|
||
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007144 |
|
||
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005588 |
|
||
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 |
|
||
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006932 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010683 |
|
||
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012852 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016367 |
|
||
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011930 |
|
||
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 |
|
||
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009421 |
|
||
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016085 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004676 |
|
||
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007144 |
|
||
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004870 |
|
||
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014771 |
|
||
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005385 |
|
||
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 |
|
||
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 |
|
||
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005653 |
|
||
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 |
|
||
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020056 |
|
||
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008280 |
|
||
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 |
|
||
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 |
|
||
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004559 |
|
||
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004755 |
|
||
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005653 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 |
|
||
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020056 |
|
||
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008280 |
|
||
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004755 |
|
||
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 |
|
||
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004559 |
|
||
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006436 |
|
||
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006436 |
|
||
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008211 |
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008854 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005868 |
|
||
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007409 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013558 |
|
||
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008617 |
|
||
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004696 |
|
||
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005190 |
|
||
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007863 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008617 |
|
||
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005190 |
|
||
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008211 |
|
||
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007409 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008854 |
|
||
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005868 |
|
||
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004696 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007863 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013558 |
|
||
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.004045
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.074618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.074911 29.249822
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.074911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.074905 29.249666
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.180141068153461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7393 % / 99.2007 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
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 | 5 | | -0.017305 |
|
||
| 3 2 | 1 1 | 3 | | 0.017305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621782 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.004900
|
||
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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= 0.925066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7759226679 21.1139298343
|
||
2 0.8629908001 23.4831742325
|
||
3 0.9214768599 25.0746608742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.479123881395410
|
||
@@ 5 2 -107.392055749179590
|
||
@@ 5 3 -107.333569689469641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1993 %
|
||
|
||
Double Excitation Contribution : 3.8007 %
|
||
|
||
||T1||/||T2|| : 5.0310
|
||
|
||
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 | 13 | | 0.685841 |
|
||
| 7 3 | 1 1 | 16 | | -0.685841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079524 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1585 %
|
||
|
||
Double Excitation Contribution : 4.8415 %
|
||
|
||
||T1||/||T2|| : 4.4334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.234142 |
|
||
| 5 1 | 1 2 | 7 | | 0.856404 |
|
||
| 6 2 | 1 1 | 13 | | -0.268394 |
|
||
| 7 3 | 1 1 | 16 | | -0.268394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071119 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050382 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082446 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046828 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046828 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195098
|
||
|
||
Printed all double excitations greater than 0.044007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4133 %
|
||
|
||
Double Excitation Contribution : 4.5867 %
|
||
|
||
||T1||/||T2|| : 4.5609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.330017 |
|
||
| 1 5 | 2 1 | 20 | | 0.314407 |
|
||
| 5 1 | 1 2 | 7 | | 0.302407 |
|
||
| 6 2 | 1 1 | 13 | | 0.568351 |
|
||
| 7 3 | 1 1 | 16 | | 0.568351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046940 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.044482 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.044482 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046940 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057439 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195359
|
||
|
||
Printed all double excitations greater than 0.042833
|
||
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= 0.921477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.775926 21.114027
|
||
2 0.862990 23.483151
|
||
3 0.921479 25.074726
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.333567313987530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1993 %
|
||
|
||
Double Excitation Contribution : 3.8007 %
|
||
|
||
||T1||/||T2|| : 5.0310
|
||
|
||
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 | 13 | | 0.685841 |
|
||
| 7 3 | 1 1 | 16 | | -0.685841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079524 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1585 %
|
||
|
||
Double Excitation Contribution : 4.8415 %
|
||
|
||
||T1||/||T2|| : 4.4333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.234148 |
|
||
| 5 1 | 1 2 | 7 | | 0.856410 |
|
||
| 6 2 | 1 1 | 13 | | -0.268382 |
|
||
| 7 3 | 1 1 | 16 | | -0.268382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071120 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050382 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082447 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046829 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046829 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195098
|
||
|
||
Printed all double excitations greater than 0.044007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4133 %
|
||
|
||
Double Excitation Contribution : 4.5867 %
|
||
|
||
||T1||/||T2|| : 4.5609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.330013 |
|
||
| 1 5 | 2 1 | 20 | | 0.314409 |
|
||
| 5 1 | 1 2 | 7 | | 0.302395 |
|
||
| 6 2 | 1 1 | 13 | | 0.568355 |
|
||
| 7 3 | 1 1 | 16 | | 0.568355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046939 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.044482 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.044482 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046939 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057440 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195359
|
||
|
||
Printed all double excitations greater than 0.042833
|
||
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= 0.862990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.775993 21.115853
|
||
2 0.863001 23.483456
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.392045395058176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2109 %
|
||
|
||
Double Excitation Contribution : 3.7891 %
|
||
|
||
||T1||/||T2|| : 5.0390
|
||
|
||
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 | 13 | | 0.685882 |
|
||
| 7 3 | 1 1 | 16 | | -0.685882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079285 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196174
|
||
|
||
Printed all double excitations greater than 0.038931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1710 %
|
||
|
||
Double Excitation Contribution : 4.8290 %
|
||
|
||
||T1||/||T2|| : 4.4394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.234097 |
|
||
| 5 1 | 1 2 | 7 | | 0.856515 |
|
||
| 6 2 | 1 1 | 13 | | -0.268362 |
|
||
| 7 3 | 1 1 | 16 | | -0.268362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071029 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050323 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082313 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046731 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046731 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195111
|
||
|
||
Printed all double excitations greater than 0.043950
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.776089 21.118446
|
||
|
||
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.478957922475402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2265 %
|
||
|
||
Double Excitation Contribution : 3.7735 %
|
||
|
||
||T1||/||T2|| : 5.0498
|
||
|
||
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 | 13 | | 0.685939 |
|
||
| 7 3 | 1 1 | 16 | | -0.685939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078953 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.196190
|
||
|
||
Printed all double excitations greater than 0.038851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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= 0.805300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6931884561 18.8626174100
|
||
2 0.7362244069 20.0336852019
|
||
3 0.8052867108 21.9129660866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.561858093185165
|
||
@@ 5 2 -107.518822142390519
|
||
@@ 5 3 -107.449759838533083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.4283 %
|
||
|
||
||T1||/||T2|| : 13.1718
|
||
|
||
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 | 13 | | 0.680775 |
|
||
| 7 3 | 1 1 | 16 | | 0.680775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004906 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004906 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004540 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006770 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003375 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005101 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004834 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003401 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004862 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004776 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007848 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007175 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011244 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013950 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011030 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003572 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003120 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008362 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004916 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004540 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004834 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007175 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011244 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009222 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011030 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007963 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013950 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006770 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003375 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005101 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003401 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004862 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004776 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007848 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006617 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004697 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003120 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003572 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003079 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004174 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004174 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003737 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008362 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004916 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003737 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004891 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004387 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004439 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003672 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007675 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007675 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003466 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011362 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011362 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006780 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005822 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003672 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003265 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003094 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003556 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004358 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003156 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004269 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006435 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009453 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004532 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007926 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007539 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004632 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009453 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003514 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007333 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004891 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004387 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004439 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011362 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003672 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003672 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007675 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003466 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011362 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006780 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005822 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003265 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003094 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004043 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007675 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003556 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004358 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003156 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009453 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007926 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007539 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003061 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004632 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004532 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004269 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006435 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009453 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007333 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003514 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004834 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004834 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009222 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004697 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007963 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003079 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.003028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.4959 %
|
||
|
||
||T1||/||T2|| : 12.6777
|
||
|
||
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 | 13 | | -0.690813 |
|
||
| 7 3 | 1 1 | 16 | | 0.690813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003179 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003179 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003350 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003350 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004757 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003547 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010244 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010458 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005719 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004938 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003992 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004304 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004763 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007639 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007738 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012678 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003233 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003257 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014345 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011298 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003518 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008782 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005671 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006677 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005477 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004757 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003547 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004938 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007738 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012678 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003257 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008912 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011298 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010244 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014345 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010458 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005719 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003992 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004304 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004763 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007639 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004239 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008782 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003585 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005671 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003233 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003518 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003797 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003797 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003244 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006677 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005477 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003244 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005066 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004496 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004612 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007877 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003994 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011645 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007224 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006759 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006071 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003540 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003455 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004367 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004030 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003219 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003478 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005394 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004232 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006672 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009264 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004044 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004132 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007815 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009534 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004036 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005522 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003327 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005066 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004496 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004612 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007224 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007877 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003994 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011645 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006759 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006071 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003540 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003455 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004367 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004030 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004044 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003219 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003478 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005394 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009264 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007815 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009534 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004036 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005522 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004132 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004232 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006672 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003327 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004657 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006996 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005222 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003149 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004657 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006996 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005222 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008912 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003585 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003149 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1636 % / 0.7548 %
|
||
|
||
||T1||/||T2|| : 10.3867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.437625 |
|
||
| 5 1 | 1 2 | 7 | | 0.857369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020727 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.025225 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.025225 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.020960 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.020960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019167
|
||
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= 0.805287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693188 18.862617
|
||
2 0.736224 20.033685
|
||
3 0.805287 21.912966
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.449759848073569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.4283 %
|
||
|
||
||T1||/||T2|| : 13.1718
|
||
|
||
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 | 13 | | 0.680775 |
|
||
| 7 3 | 1 1 | 16 | | 0.680775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004906 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004906 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004540 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006770 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003375 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005101 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004834 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003401 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004862 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004776 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007848 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007175 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011244 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013950 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011030 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003572 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003120 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008362 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004916 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004540 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004834 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007175 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011244 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009222 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011030 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007963 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013950 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006770 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003375 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005101 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003401 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004862 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004776 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007848 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006617 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004697 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003120 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003572 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003079 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004174 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004174 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003737 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008362 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004916 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003737 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004891 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004387 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004439 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003672 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007675 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007675 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003466 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011362 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011362 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006780 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005822 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003672 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003265 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003094 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003556 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004358 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003156 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004269 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006435 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009453 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004532 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007926 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007539 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004632 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009453 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003514 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007333 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004891 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004387 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004439 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011362 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003672 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003672 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007675 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003466 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011362 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006780 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005822 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003265 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003094 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004043 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007675 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003556 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004358 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003156 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009453 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007926 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007539 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003061 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004632 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004532 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004269 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006435 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009453 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007333 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003514 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004834 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004834 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009222 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004697 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007963 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003079 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.003028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.4959 %
|
||
|
||
||T1||/||T2|| : 12.6777
|
||
|
||
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 | 13 | | -0.690813 |
|
||
| 7 3 | 1 1 | 16 | | 0.690813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003179 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003179 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003350 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003350 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004757 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003547 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010244 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010458 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005719 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004938 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003992 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004304 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004763 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007639 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007738 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012678 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003233 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003257 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014345 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011298 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003518 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008782 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005671 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006677 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005477 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004757 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003547 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004938 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007738 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012678 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003257 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008912 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011298 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010244 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014345 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010458 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005719 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003992 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004304 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004763 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007639 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004239 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008782 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003585 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005671 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003233 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003518 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003797 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003797 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003244 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006677 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005477 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003244 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005066 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004496 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004612 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007877 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003994 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011645 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007224 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006759 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006071 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003540 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003455 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004367 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004030 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003219 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003478 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005394 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004232 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006672 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009264 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004044 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004132 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007815 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009534 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004036 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005522 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003327 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005066 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004496 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004612 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007224 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007877 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003994 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011645 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006759 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006071 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003540 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003455 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004367 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004030 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004044 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003219 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003478 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005394 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009264 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007815 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009534 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004036 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005522 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004132 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004232 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006672 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003327 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004657 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006996 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005222 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003149 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004657 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006996 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005222 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008912 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003585 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003149 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1636 % / 0.7548 %
|
||
|
||
||T1||/||T2|| : 10.3867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | 0.437625 |
|
||
| 5 1 | 1 2 | 7 | | 0.857369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020727 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.025225 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.025225 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.020960 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.020960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019167
|
||
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= 0.736224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693202 18.862984
|
||
2 0.736249 20.034351
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.518797659264393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.4277 %
|
||
|
||
||T1||/||T2|| : 13.1817
|
||
|
||
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 | 13 | | 0.680778 |
|
||
| 7 3 | 1 1 | 16 | | 0.680778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004902 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004902 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004532 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006758 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003370 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005100 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004832 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003396 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004855 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004773 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007842 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007160 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011223 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013934 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011014 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003573 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003121 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008354 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004914 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004532 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004832 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007160 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011223 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009205 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011014 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007962 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013934 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006758 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003370 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005100 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003396 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004855 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004773 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007842 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006606 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004696 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003121 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003078 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004172 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004172 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003735 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008354 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004914 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003735 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004888 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004385 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004434 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003671 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007674 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007674 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003462 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011358 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006774 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005819 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003671 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003262 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003093 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004042 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003553 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004353 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003154 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004267 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006433 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009451 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004531 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007910 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007530 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003055 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004630 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009451 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003513 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007332 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004888 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004385 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004434 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011358 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003671 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003671 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007674 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003462 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006774 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005819 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003262 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003093 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004042 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007674 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003553 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004353 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003154 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009451 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007910 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007530 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003055 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004630 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004531 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004267 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006433 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009451 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007332 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003513 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004832 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004832 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009205 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004696 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007962 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003078 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199427
|
||
|
||
|
||
Printed all double excitations greater than 0.003026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.4952 %
|
||
|
||
||T1||/||T2|| : 12.6875
|
||
|
||
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 | 13 | | -0.690820 |
|
||
| 7 3 | 1 1 | 16 | | 0.690820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003178 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003178 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003348 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003348 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004749 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003545 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010243 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010444 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005718 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004935 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003987 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004299 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004759 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007634 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007720 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012658 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003228 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003256 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014326 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011277 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003519 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008776 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005670 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006671 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005474 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004749 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003545 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004935 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007720 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012658 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003256 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008896 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011277 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010243 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014326 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010444 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005718 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003987 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004299 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004759 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007634 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004234 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008776 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003586 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005670 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003228 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003519 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003794 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003794 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003243 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006671 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005474 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003243 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005062 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004494 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004606 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007874 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003990 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011640 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007220 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006752 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006069 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003537 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003454 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004364 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004025 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003218 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003477 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005393 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004231 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006670 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003326 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009261 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004043 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004130 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007799 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009522 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004032 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005519 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003326 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005062 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004494 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004606 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007220 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007874 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003990 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011640 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006752 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006069 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003537 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003454 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004364 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004025 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004043 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003218 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003477 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005393 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009261 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007799 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009522 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004032 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005519 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004130 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004231 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006670 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003326 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003326 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004655 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006994 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005220 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003148 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006574 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004655 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006994 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005220 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008896 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003586 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003148 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006574 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003143
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693195 18.862799
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.561851402387546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.4277 %
|
||
|
||
||T1||/||T2|| : 13.1817
|
||
|
||
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 | 13 | | 0.680778 |
|
||
| 7 3 | 1 1 | 16 | | 0.680778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004902 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004902 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004532 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006758 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003370 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005100 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004832 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003396 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004855 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004773 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007842 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007160 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011223 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013934 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011014 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003573 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003121 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008354 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004914 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004532 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004832 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007160 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011223 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009205 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011014 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007962 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013934 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006758 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003370 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005100 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003396 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004855 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004773 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007842 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006606 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004696 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003121 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003078 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004172 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004172 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003735 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008354 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004914 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003735 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004888 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004385 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004434 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003671 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007674 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007674 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003462 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011358 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006774 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005819 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003671 |
|
||
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003262 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003093 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004042 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003553 |
|
||
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004353 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003154 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004267 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006433 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009451 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004531 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007910 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007530 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003055 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004630 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009451 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003513 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007332 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004888 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004385 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004434 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011358 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003671 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003671 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007674 |
|
||
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003462 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006774 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005819 |
|
||
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003262 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003093 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004042 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007674 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003553 |
|
||
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004353 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003154 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009451 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007910 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007530 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003055 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004630 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004531 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004267 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006433 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009451 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007332 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003513 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004832 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004832 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009205 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004696 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007962 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003078 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199427
|
||
|
||
|
||
Printed all double excitations greater than 0.003026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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= 1.099354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6000165048 16.3272796445
|
||
2 0.9339731620 25.4147025533
|
||
3 1.0966734692 29.8420031228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.655030044522604
|
||
@@ 6 2 -107.321073387314044
|
||
@@ 6 3 -107.158373080144486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9443 %
|
||
|
||
Double Excitation Contribution : 5.0557 %
|
||
|
||
||T1||/||T2|| : 4.3336
|
||
|
||
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 | 4 | | 0.963463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123363 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050018 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080979 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0130 %
|
||
|
||
Double Excitation Contribution : 4.9870 %
|
||
|
||
||T1||/||T2|| : 4.3649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.971094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081411 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077698 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194949
|
||
|
||
Printed all double excitations greater than 0.044663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2966 %
|
||
|
||
Double Excitation Contribution : 5.7034 %
|
||
|
||
||T1||/||T2|| : 4.0661
|
||
|
||
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 | 7 | | 0.967016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.077218 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060359 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052843 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.064541 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194213
|
||
|
||
Printed all double excitations greater than 0.047764
|
||
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= 1.096673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600015 16.327245
|
||
2 0.933973 25.414687
|
||
3 1.096675 29.842035
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.158371925438374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9443 %
|
||
|
||
Double Excitation Contribution : 5.0557 %
|
||
|
||
||T1||/||T2|| : 4.3336
|
||
|
||
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 | 4 | | 0.963463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123363 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050018 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080979 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0130 %
|
||
|
||
Double Excitation Contribution : 4.9870 %
|
||
|
||
||T1||/||T2|| : 4.3649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.971094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081411 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077698 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194949
|
||
|
||
Printed all double excitations greater than 0.044663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2966 %
|
||
|
||
Double Excitation Contribution : 5.7034 %
|
||
|
||
||T1||/||T2|| : 4.0661
|
||
|
||
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 | 7 | | 0.967016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.077218 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060359 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052843 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.064541 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194213
|
||
|
||
Printed all double excitations greater than 0.047764
|
||
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= 0.933973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599989 16.326538
|
||
2 0.933982 25.414943
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.321064552026442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9797 %
|
||
|
||
Double Excitation Contribution : 5.0203 %
|
||
|
||
||T1||/||T2|| : 4.3496
|
||
|
||
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 | 4 | | 0.963650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122766 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049938 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080526 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194915
|
||
|
||
Printed all double excitations greater than 0.044812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0472 %
|
||
|
||
Double Excitation Contribution : 4.9528 %
|
||
|
||
||T1||/||T2|| : 4.3807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.971280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.080968 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077313 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065641 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066522 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194984
|
||
|
||
Printed all double excitations greater than 0.044510
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599958 16.325678
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.655088897537027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0414 %
|
||
|
||
Double Excitation Contribution : 4.9586 %
|
||
|
||
||T1||/||T2|| : 4.3780
|
||
|
||
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 | 4 | | 0.963976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.121725 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049782 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.079752 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194978
|
||
|
||
Printed all double excitations greater than 0.044536
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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= 1.085289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5367146628 14.6047488995
|
||
2 0.9189387949 25.0055966136
|
||
3 1.0832795546 29.4775361660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.718331886567512
|
||
@@ 6 2 -107.336107754420809
|
||
@@ 6 3 -107.171766994765463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 0.8464 %
|
||
|
||
||T1||/||T2|| : 9.6813
|
||
|
||
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 | 4 | | 0.978922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023053 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043276 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022951 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 1.0933 %
|
||
|
||
||T1||/||T2|| : 8.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.983652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040167 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040269 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024716 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 1.3401 %
|
||
|
||
||T1||/||T2|| : 7.7962
|
||
|
||
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 | 7 | | 0.983206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.040562 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032256 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026881 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037556 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198375
|
||
|
||
|
||
Printed all double excitations greater than 0.025445
|
||
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= 1.083280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536713 14.604701
|
||
2 0.918937 25.005548
|
||
3 1.083278 29.477493
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.171768575934692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 0.8464 %
|
||
|
||
||T1||/||T2|| : 9.6813
|
||
|
||
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 | 4 | | 0.978922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023053 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043276 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022951 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 1.0933 %
|
||
|
||
||T1||/||T2|| : 8.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.983652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040167 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040269 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024716 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 1.3401 %
|
||
|
||
||T1||/||T2|| : 7.7962
|
||
|
||
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 | 7 | | 0.983206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.040562 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032256 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026881 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037556 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198375
|
||
|
||
|
||
Printed all double excitations greater than 0.025445
|
||
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= 0.918937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536714 14.604736
|
||
2 0.918943 25.005716
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.336103354811343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2080 % / 0.8413 %
|
||
|
||
||T1||/||T2|| : 9.7107
|
||
|
||
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 | 4 | | 0.978964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022944 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043070 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022915 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025159 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1848 % / 1.0866 %
|
||
|
||
||T1||/||T2|| : 8.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.983712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039973 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040088 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024613 |
|
||
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022551
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.536714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536731 14.605191
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.718315643239748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2055 % / 0.8310 %
|
||
|
||
||T1||/||T2|| : 9.7709
|
||
|
||
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 | 4 | | 0.979051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022730 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042637 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022830 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025003 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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= 1.099354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6000165048 16.3272796445
|
||
2 0.9339731620 25.4147025533
|
||
3 1.0966734692 29.8420031228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.655030044522604
|
||
@@ 7 2 -107.321073387314044
|
||
@@ 7 3 -107.158373080144486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9443 %
|
||
|
||
Double Excitation Contribution : 5.0557 %
|
||
|
||
||T1||/||T2|| : 4.3336
|
||
|
||
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 | 4 | | 0.963463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080979 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050018 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123363 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0130 %
|
||
|
||
Double Excitation Contribution : 4.9870 %
|
||
|
||
||T1||/||T2|| : 4.3649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.971094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077698 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081411 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194949
|
||
|
||
Printed all double excitations greater than 0.044663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2966 %
|
||
|
||
Double Excitation Contribution : 5.7034 %
|
||
|
||
||T1||/||T2|| : 4.0661
|
||
|
||
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 | 8 | | 0.967016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.077218 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.064541 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052843 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060359 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194213
|
||
|
||
Printed all double excitations greater than 0.047764
|
||
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= 1.096673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600015 16.327245
|
||
2 0.933973 25.414687
|
||
3 1.096675 29.842035
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.158371925438374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9443 %
|
||
|
||
Double Excitation Contribution : 5.0557 %
|
||
|
||
||T1||/||T2|| : 4.3336
|
||
|
||
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 | 4 | | 0.963463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080979 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050018 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123363 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0130 %
|
||
|
||
Double Excitation Contribution : 4.9870 %
|
||
|
||
||T1||/||T2|| : 4.3649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.971094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077698 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081411 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194949
|
||
|
||
Printed all double excitations greater than 0.044663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2966 %
|
||
|
||
Double Excitation Contribution : 5.7034 %
|
||
|
||
||T1||/||T2|| : 4.0661
|
||
|
||
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 | 8 | | 0.967016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.077218 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.064541 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052843 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060359 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194213
|
||
|
||
Printed all double excitations greater than 0.047764
|
||
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= 0.933973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599989 16.326538
|
||
2 0.933982 25.414943
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.321064552026442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9797 %
|
||
|
||
Double Excitation Contribution : 5.0203 %
|
||
|
||
||T1||/||T2|| : 4.3496
|
||
|
||
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 | 4 | | 0.963650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080526 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049938 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122766 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194915
|
||
|
||
Printed all double excitations greater than 0.044812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0472 %
|
||
|
||
Double Excitation Contribution : 4.9528 %
|
||
|
||
||T1||/||T2|| : 4.3807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.971280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077313 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.080968 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065641 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066522 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194984
|
||
|
||
Printed all double excitations greater than 0.044510
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599958 16.325678
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.655088897537013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0414 %
|
||
|
||
Double Excitation Contribution : 4.9586 %
|
||
|
||
||T1||/||T2|| : 4.3780
|
||
|
||
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 | 4 | | 0.963976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.079752 |
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049782 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.121725 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194978
|
||
|
||
Printed all double excitations greater than 0.044536
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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= 1.085289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5367146628 14.6047488995
|
||
2 0.9189387949 25.0055966136
|
||
3 1.0832795546 29.4775361660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.718331886567512
|
||
@@ 7 2 -107.336107754420809
|
||
@@ 7 3 -107.171766994765463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 0.8464 %
|
||
|
||
||T1||/||T2|| : 9.6813
|
||
|
||
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 | 4 | | 0.978922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023935 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043276 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022951 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023053 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 1.0933 %
|
||
|
||
||T1||/||T2|| : 8.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.983652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040269 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040167 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024716 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 1.3401 %
|
||
|
||
||T1||/||T2|| : 7.7962
|
||
|
||
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 | 8 | | 0.983206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.040562 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037556 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026881 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032256 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198375
|
||
|
||
|
||
Printed all double excitations greater than 0.025445
|
||
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= 1.083280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536713 14.604701
|
||
2 0.918937 25.005548
|
||
3 1.083278 29.477493
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.171768575934692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 0.8464 %
|
||
|
||
||T1||/||T2|| : 9.6813
|
||
|
||
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 | 4 | | 0.978922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023935 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043276 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022951 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023053 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 1.0933 %
|
||
|
||
||T1||/||T2|| : 8.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.983652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040269 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040167 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024716 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198716
|
||
|
||
|
||
Printed all double excitations greater than 0.022622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 1.3401 %
|
||
|
||
||T1||/||T2|| : 7.7962
|
||
|
||
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 | 8 | | 0.983206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.040562 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037556 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026881 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032256 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198375
|
||
|
||
|
||
Printed all double excitations greater than 0.025445
|
||
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= 0.918937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536714 14.604736
|
||
2 0.918943 25.005716
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.336103354811357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2080 % / 0.8413 %
|
||
|
||
||T1||/||T2|| : 9.7107
|
||
|
||
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 | 4 | | 0.978964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023802 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043070 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022915 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022944 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1848 % / 1.0866 %
|
||
|
||
||T1||/||T2|| : 8.8122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.983712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040088 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039973 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024613 |
|
||
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022551
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.536714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536731 14.605191
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.718315643239748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2055 % / 0.8310 %
|
||
|
||
||T1||/||T2|| : 9.7709
|
||
|
||
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 | 4 | | 0.979051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023536 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042637 |
|
||
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022830 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022730 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.345088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7718500037 21.0031070018
|
||
2 0.7753644982 21.0987412641
|
||
3 1.2590776766 34.2612464081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.483196545674062
|
||
@@ 8 2 -107.479682051095409
|
||
@@ 8 3 -106.995968872729634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7168 %
|
||
|
||
Double Excitation Contribution : 2.2832 %
|
||
|
||
||T1||/||T2|| : 6.5420
|
||
|
||
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 | 6 | | 0.689204 |
|
||
| 7 2 | 1 1 | 3 | | -0.689204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030492 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.197704
|
||
|
||
Printed all double excitations greater than 0.030221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1033 %
|
||
|
||
Double Excitation Contribution : 3.8967 %
|
||
|
||
||T1||/||T2|| : 4.9662
|
||
|
||
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 | 6 | | 0.685493 |
|
||
| 7 2 | 1 1 | 3 | | 0.685493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081595 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196065
|
||
|
||
Printed all double excitations greater than 0.039480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0132 %
|
||
|
||
Double Excitation Contribution : 99.9868 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
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 | 6 | | 0.006298 |
|
||
| 6 3 | 2 1 | 7 | | 0.005117 |
|
||
| 7 2 | 1 1 | 3 | | -0.006298 |
|
||
| 7 2 | 2 1 | 4 | | -0.005117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.662105 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.662105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9364
|
||
|
||
Printed all single excitations greater than 0.002295
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 1.259078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771901 21.004501
|
||
2 0.775492 21.102209
|
||
3 1.261201 34.319013
|
||
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= 1.261201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771900 21.004479
|
||
2 0.775489 21.102137
|
||
3 1.261151 34.317667
|
||
|
||
Converged root to diff. 0.000049 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.993895439339795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7223 %
|
||
|
||
Double Excitation Contribution : 2.2777 %
|
||
|
||
||T1||/||T2|| : 6.5501
|
||
|
||
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 | 6 | | 0.689227 |
|
||
| 7 2 | 1 1 | 3 | | -0.689227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030409 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197709
|
||
|
||
Printed all double excitations greater than 0.030184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1257 %
|
||
|
||
Double Excitation Contribution : 3.8743 %
|
||
|
||
||T1||/||T2|| : 4.9811
|
||
|
||
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 | 6 | | 0.685572 |
|
||
| 7 2 | 1 1 | 3 | | 0.685572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081116 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196087
|
||
|
||
Printed all double excitations greater than 0.039366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0134 %
|
||
|
||
Double Excitation Contribution : 99.9866 %
|
||
|
||
||T1||/||T2|| : 0.0116
|
||
|
||
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 | 6 | | 0.006161 |
|
||
| 6 3 | 2 1 | 7 | | 0.005395 |
|
||
| 7 2 | 1 1 | 3 | | -0.006161 |
|
||
| 7 2 | 2 1 | 4 | | -0.005395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.661725 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.661725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.002316
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 0.775489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.772172 21.011862
|
||
2 0.776089 21.118466
|
||
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= 0.776089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.772172 21.011856
|
||
2 0.776089 21.118451
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.478957736158648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7489 %
|
||
|
||
Double Excitation Contribution : 2.2511 %
|
||
|
||
||T1||/||T2|| : 6.5896
|
||
|
||
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 | 6 | | 0.689326 |
|
||
| 7 2 | 1 1 | 3 | | -0.689326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030020 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.197736
|
||
|
||
Printed all double excitations greater than 0.030007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2269 %
|
||
|
||
Double Excitation Contribution : 3.7731 %
|
||
|
||
||T1||/||T2|| : 5.0501
|
||
|
||
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 | 6 | | 0.685939 |
|
||
| 7 2 | 1 1 | 3 | | 0.685939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078939 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038849
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.772172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.772173 21.011895
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.482873611030087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7489 %
|
||
|
||
Double Excitation Contribution : 2.2511 %
|
||
|
||
||T1||/||T2|| : 6.5896
|
||
|
||
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 | 6 | | 0.689326 |
|
||
| 7 2 | 1 1 | 3 | | -0.689326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030020 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.197736
|
||
|
||
Printed all double excitations greater than 0.030007
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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= 1.172379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7360923666 20.0300922012
|
||
2 0.7635178448 20.7763774251
|
||
3 1.1015187545 29.9738500432
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.518954182741297
|
||
@@ 8 2 -107.491528704561588
|
||
@@ 8 3 -107.153527794825052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1240 % / 0.5005 %
|
||
|
||
||T1||/||T2|| : 12.6147
|
||
|
||
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 | 6 | | 0.690789 |
|
||
| 7 2 | 1 1 | 3 | | 0.690789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003361 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003361 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003183 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003183 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004948 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004475 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006029 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004046 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003982 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005142 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003586 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005142 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004046 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004948 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003814 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009013 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006029 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003814 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004475 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004268 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003982 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003249 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003249 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005080 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004503 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004647 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004201 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011668 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003587 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004030 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007241 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006802 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006088 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003560 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003458 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004147 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007892 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004391 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004067 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003229 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003479 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003802 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004052 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005398 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004238 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006686 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004138 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007929 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009612 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004066 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005538 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009279 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003368 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003328 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005259 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003330 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005080 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004503 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004647 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004201 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007892 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004030 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007241 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011668 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006802 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006088 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003587 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003560 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003458 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004147 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004391 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004067 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003229 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003479 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005398 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003330 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004052 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007929 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009612 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004066 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005538 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004138 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004238 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006686 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009279 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003368 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003802 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003328 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005259 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007865 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012837 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010581 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007862 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004796 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005237 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005728 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006586 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.004014 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004324 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004784 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007666 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006710 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005484 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003559 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004663 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007012 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003200 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014892 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005772 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011007 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004212 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004211 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004796 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003559 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004663 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007012 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003200 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007865 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012837 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005237 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006586 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009013 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011007 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004211 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014892 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005772 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010581 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005728 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004014 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004324 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004784 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007666 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005484 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004268 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007862 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003586 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004212 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199375
|
||
|
||
|
||
Printed all double excitations greater than 0.003161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1578 % / 1.0085 %
|
||
|
||
||T1||/||T2|| : 9.2054
|
||
|
||
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 | 6 | | -0.692643 |
|
||
| 7 2 | 1 1 | 3 | | 0.692643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042280 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5601 % / 97.8726 %
|
||
|
||
||T1||/||T2|| : 0.1262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.095544 |
|
||
| 8 1 | 1 2 | 2 | | -0.080509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.676855 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.676855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.025039
|
||
|
||
|
||
Printed all double excitations greater than 0.198426
|
||
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= 1.101519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736119 20.030805
|
||
2 0.763617 20.779085
|
||
3 1.102835 30.009674
|
||
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= 1.102835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736119 20.030808
|
||
2 0.763617 20.779071
|
||
3 1.102812 30.009035
|
||
|
||
Converged root to diff. 0.000023 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.152234773031779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1237 % / 0.4996 %
|
||
|
||
||T1||/||T2|| : 12.6270
|
||
|
||
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 | 6 | | 0.690798 |
|
||
| 7 2 | 1 1 | 3 | | 0.690798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003358 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003358 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003182 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003182 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004944 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006027 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004047 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003981 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005142 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003586 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005142 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004047 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004944 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003811 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008993 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006027 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003811 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004261 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003981 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003248 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003248 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005075 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004502 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004640 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011663 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003587 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004025 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007236 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006794 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006086 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003557 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003457 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004147 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007889 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004387 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004061 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003227 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003802 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004050 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005397 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004237 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006684 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004136 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007908 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009598 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004060 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005535 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009276 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003368 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003328 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005259 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003329 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005075 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004502 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004640 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007889 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004025 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007236 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011663 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006794 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006086 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003587 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003557 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003457 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004147 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004387 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004061 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003227 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005397 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003329 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004050 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007908 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009598 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004060 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005535 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004136 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004237 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006684 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009276 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003368 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003802 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003328 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005259 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007842 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012811 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010563 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007853 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004786 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005234 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003257 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005727 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006584 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.004008 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004317 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004779 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007659 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006702 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005481 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003557 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004661 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007009 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003200 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014865 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005773 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010984 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004205 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004211 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004786 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003557 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004661 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007009 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003200 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007842 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012811 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005234 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003257 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006584 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008993 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010984 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004211 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014865 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005773 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010563 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005727 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004008 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004317 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004779 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007659 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005481 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004261 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007853 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003586 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004205 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.003158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 1.0039 %
|
||
|
||
||T1||/||T2|| : 9.2258
|
||
|
||
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 | 6 | | -0.692663 |
|
||
| 7 2 | 1 1 | 3 | | 0.692663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042091 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5590 % / 97.8667 %
|
||
|
||
||T1||/||T2|| : 0.1265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.095794 |
|
||
| 8 1 | 1 2 | 2 | | -0.080626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.676775 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.676775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.025094
|
||
|
||
|
||
Printed all double excitations greater than 0.198420
|
||
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= 0.763617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736237 20.034032
|
||
2 0.764044 20.790682
|
||
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= 0.764044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736237 20.034032
|
||
2 0.764043 20.790678
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.491003172005207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.4955 %
|
||
|
||
||T1||/||T2|| : 12.6835
|
||
|
||
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 | 6 | | 0.690820 |
|
||
| 7 2 | 1 1 | 3 | | 0.690820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003348 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003348 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003179 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003179 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004938 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006022 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004049 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003975 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005140 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003585 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005140 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004049 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004938 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003794 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008898 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006022 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003794 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004239 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003975 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003243 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003243 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005066 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004496 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004608 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011643 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003583 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003993 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007224 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006755 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006071 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003538 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003456 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004145 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007875 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004364 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004026 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003219 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003801 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004043 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005393 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004232 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006670 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003148 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004132 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007802 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009524 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004034 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005519 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009262 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003364 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003327 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005256 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005066 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004496 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004608 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007875 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003993 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007224 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011643 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006755 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006071 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003583 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003538 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003456 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004145 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004364 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004026 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003219 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005393 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004043 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007802 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009524 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004034 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005519 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004132 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004232 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006670 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009262 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003364 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003801 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003148 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003327 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005256 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007725 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012667 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010453 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007826 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004753 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005220 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005720 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003989 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004300 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004762 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007637 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006671 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005476 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003545 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004657 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006995 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003202 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014742 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005776 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010872 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004188 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004216 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004753 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003545 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004657 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006995 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003202 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007725 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012667 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005220 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008898 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010872 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004216 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014742 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005776 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010453 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005720 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003989 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004300 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004762 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007637 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005476 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004239 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007826 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003585 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004188 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1555 % / 0.9843 %
|
||
|
||
||T1||/||T2|| : 9.3130
|
||
|
||
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 | 6 | | -0.692742 |
|
||
| 7 2 | 1 1 | 3 | | 0.692742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041285 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021353
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.736237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736236 20.034006
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.518810340444546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.4955 %
|
||
|
||
||T1||/||T2|| : 12.6835
|
||
|
||
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 | 6 | | 0.690820 |
|
||
| 7 2 | 1 1 | 3 | | 0.690820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003348 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003348 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003179 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003179 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004938 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006022 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004049 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003975 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005140 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003585 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005140 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004049 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004938 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003794 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008898 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006022 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003794 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004239 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003975 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003243 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003243 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005066 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004496 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004608 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011643 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003583 |
|
||
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003993 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007224 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006755 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006071 |
|
||
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003538 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003456 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004145 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007875 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004364 |
|
||
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004026 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003219 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003801 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004043 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005393 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004232 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006670 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003148 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004132 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007802 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009524 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004034 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005519 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009262 |
|
||
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003364 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003327 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005256 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005066 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004496 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004608 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007875 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003993 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007224 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011643 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006755 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006071 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003583 |
|
||
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003538 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003456 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004145 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004364 |
|
||
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004026 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003219 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005393 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004043 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007802 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009524 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004034 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005519 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004132 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004232 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006670 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009262 |
|
||
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003364 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003801 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003148 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003327 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005256 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007725 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012667 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010453 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007826 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004753 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005220 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005720 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003989 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004300 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004762 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007637 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006671 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005476 |
|
||
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003545 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004657 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006995 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003202 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014742 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005776 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010872 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004188 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004216 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004753 |
|
||
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003545 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004657 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006995 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003202 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007725 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012667 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005220 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008898 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010872 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004216 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014742 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005776 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010453 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005720 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003989 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004300 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004762 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007637 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005476 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004239 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007826 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003585 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004188 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003144
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
Total MP2 energy: -108.2350851271
|
||
Total CC2 energy: -108.2358789073
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9097015 | 24.75424 | 199656.410 | 97.32 |
|
||
| ^1Ag | 2 | 0.9774835 | 26.59868 | 214532.827 | 96.35 |
|
||
| ^1Ag | 3 | 1.1037747 | 30.03524 | 242250.540 | 96.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8103689 | 22.05126 | 177855.405 | 99.57 |
|
||
| ^3Ag | 2 | 0.9597501 | 26.11613 | 210640.800 | 98.73 |
|
||
| ^3Ag | 3 | 1.0143673 | 27.60234 | 222627.888 | 98.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6573837 | 17.88832 | 144279.045 | 96.96 |
|
||
| ^1B3u | 2 | 0.9341017 | 25.41820 | 205011.630 | 97.30 |
|
||
| ^1B3u | 3 | 1.1747270 | 31.96595 | 257822.766 | 97.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5501324 | 14.96986 | 120740.107 | 99.33 |
|
||
| ^3B3u | 2 | 0.9054921 | 24.63969 | 198732.544 | 99.21 |
|
||
| ^3B3u | 3 | 1.1519224 | 31.34540 | 252817.752 | 99.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6573837 | 17.88832 | 144279.045 | 96.96 |
|
||
| ^1B2u | 2 | 0.9341017 | 25.41820 | 205011.630 | 97.30 |
|
||
| ^1B2u | 3 | 1.1747270 | 31.96595 | 257822.766 | 97.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5501324 | 14.96986 | 120740.107 | 99.33 |
|
||
| ^3B2u | 2 | 0.9054921 | 24.63969 | 198732.544 | 99.21 |
|
||
| ^3B2u | 3 | 1.1519224 | 31.34540 | 252817.752 | 99.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1251658 | 30.61732 | 246945.343 | 98.12 |
|
||
| ^1B1g | 2 | 1.1293692 | 30.73170 | 247867.879 | 98.22 |
|
||
| ^1B1g | 3 | 1.7873896 | 48.63735 | 392286.675 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1018984 | 29.98418 | 241838.734 | 99.50 |
|
||
| ^3B1g | 2 | 1.1307251 | 30.76860 | 248165.482 | 99.44 |
|
||
| ^3B1g | 3 | 1.7717121 | 48.21074 | 388845.864 | 99.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7848358 | 21.35647 | 172251.551 | 98.14 |
|
||
| ^1B1u | 2 | 0.8679557 | 23.61828 | 190494.262 | 97.19 |
|
||
| ^1B1u | 3 | 0.9297512 | 25.29982 | 204056.793 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6975473 | 18.98123 | 153093.937 | 99.59 |
|
||
| ^3B1u | 2 | 0.7395351 | 20.12377 | 162309.184 | 99.56 |
|
||
| ^3B1u | 3 | 0.8086639 | 22.00486 | 177481.203 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6036201 | 16.42534 | 132479.300 | 97.11 |
|
||
| ^1B2g | 2 | 0.9391586 | 25.55581 | 206121.489 | 97.33 |
|
||
| ^1B2g | 3 | 1.1086760 | 30.16861 | 243326.262 | 97.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5386313 | 14.65690 | 118215.914 | 99.30 |
|
||
| ^3B2g | 2 | 0.9240168 | 25.14378 | 202798.241 | 99.25 |
|
||
| ^3B2g | 3 | 1.0935805 | 29.75784 | 240013.184 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6036201 | 16.42534 | 132479.300 | 97.11 |
|
||
| ^1B3g | 2 | 0.9391586 | 25.55581 | 206121.489 | 97.33 |
|
||
| ^1B3g | 3 | 1.1086760 | 30.16861 | 243326.262 | 97.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5386313 | 14.65690 | 118215.914 | 99.30 |
|
||
| ^3B3g | 2 | 0.9240168 | 25.14378 | 202798.241 | 99.25 |
|
||
| ^3B3g | 3 | 1.0935805 | 29.75784 | 240013.184 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7758034 | 21.11068 | 170269.168 | 98.48 |
|
||
| ^1Au | 2 | 0.7848366 | 21.35649 | 172251.720 | 98.14 |
|
||
| ^1Au | 3 | 1.5255356 | 41.51193 | 334816.354 | 96.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7395359 | 20.12379 | 162309.357 | 99.56 |
|
||
| ^3Au | 2 | 0.7742115 | 21.06737 | 169919.781 | 99.42 |
|
||
| ^3Au | 3 | 1.4974644 | 40.74808 | 328655.443 | 99.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3261773574
|
||
2 ^1Ag -107.2583954160
|
||
3 ^1Ag -107.1321042209
|
||
1 ^3Ag -107.4255100499
|
||
2 ^3Ag -107.2761287975
|
||
3 ^3Ag -107.2215116029
|
||
1 ^1B3u -107.5784952011
|
||
2 ^1B3u -107.3017771817
|
||
3 ^1B3u -107.0611519407
|
||
1 ^3B3u -107.6857464977
|
||
2 ^3B3u -107.3303868014
|
||
3 ^3B3u -107.0839564594
|
||
1 ^1B2u -107.5784952011
|
||
2 ^1B2u -107.3017771817
|
||
3 ^1B2u -107.0611519407
|
||
1 ^3B2u -107.6857464977
|
||
2 ^3B2u -107.3303868014
|
||
3 ^3B2u -107.0839564594
|
||
1 ^1B1g -107.1107131239
|
||
2 ^1B1g -107.1065097437
|
||
3 ^1B1g -106.4484892834
|
||
1 ^3B1g -107.1339805468
|
||
2 ^3B1g -107.1051537615
|
||
3 ^3B1g -106.4641667741
|
||
1 ^1B1u -107.4510430865
|
||
2 ^1B1u -107.3679231769
|
||
3 ^1B1u -107.3061277401
|
||
1 ^3B1u -107.5383315971
|
||
2 ^3B1u -107.4963438440
|
||
3 ^3B1u -107.4272150370
|
||
1 ^1B2g -107.6322587965
|
||
2 ^1B2g -107.2967202916
|
||
3 ^1B2g -107.1272028719
|
||
1 ^3B2g -107.6972475666
|
||
2 ^3B2g -107.3118621223
|
||
3 ^3B2g -107.1422983657
|
||
1 ^1B3g -107.6322587965
|
||
2 ^1B3g -107.2967202916
|
||
3 ^1B3g -107.1272028719
|
||
1 ^3B3g -107.6972475666
|
||
2 ^3B3g -107.3118621223
|
||
3 ^3B3g -107.1422983657
|
||
1 ^1Au -107.4600754854
|
||
2 ^1Au -107.4510423175
|
||
3 ^1Au -106.7103433355
|
||
1 ^3Au -107.4963430535
|
||
2 ^3Au -107.4616674118
|
||
3 ^3Au -106.7384145145
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
Total RSTAR energy: -108.2358789073
|
||
Total CCSD energy: -108.2500240837
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9033575 | 24.58161 | 198264.046 | 95.75 |
|
||
| ^1Ag | 2 | 0.9744989 | 26.51746 | 213877.775 | 95.05 |
|
||
| ^1Ag | 3 | 1.0944059 | 29.78030 | 240194.326 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8079302 | 21.98490 | 177320.186 | 99.34 |
|
||
| ^3Ag | 2 | 0.9575526 | 26.05633 | 210158.508 | 98.53 |
|
||
| ^3Ag | 3 | 1.0116535 | 27.52849 | 222032.277 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6503111 | 17.69586 | 142726.783 | 94.98 |
|
||
| ^1B3u | 2 | 0.9264654 | 25.21041 | 203335.656 | 95.79 |
|
||
| ^1B3u | 3 | 1.1653925 | 31.71194 | 255774.079 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5475639 | 14.89997 | 120176.376 | 99.07 |
|
||
| ^3B3u | 2 | 0.8986992 | 24.45485 | 197241.684 | 98.87 |
|
||
| ^3B3u | 3 | 1.1437965 | 31.12429 | 251034.315 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6503111 | 17.69586 | 142726.783 | 94.98 |
|
||
| ^1B2u | 2 | 0.9264654 | 25.21041 | 203335.656 | 95.79 |
|
||
| ^1B2u | 3 | 1.1653925 | 31.71194 | 255774.079 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5475639 | 14.89997 | 120176.376 | 99.07 |
|
||
| ^3B2u | 2 | 0.8986992 | 24.45485 | 197241.684 | 98.87 |
|
||
| ^3B2u | 3 | 1.1437965 | 31.12429 | 251034.315 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1138350 | 30.30899 | 244458.519 | 96.64 |
|
||
| ^1B1g | 2 | 1.1170539 | 30.39658 | 245164.983 | 96.58 |
|
||
| ^1B1g | 3 | 1.1754580 | 31.98584 | 257983.210 | 0.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0914785 | 29.70064 | 239551.850 | 99.11 |
|
||
| ^3B1g | 2 | 1.1182946 | 30.43034 | 245437.285 | 98.99 |
|
||
| ^3B1g | 3 | 1.1475078 | 31.22528 | 251848.845 | 0.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7782900 | 21.17835 | 170814.913 | 96.75 |
|
||
| ^1B1u | 2 | 0.8635119 | 23.49735 | 189518.948 | 95.81 |
|
||
| ^1B1u | 3 | 0.9250658 | 25.17232 | 203028.484 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6930092 | 18.85774 | 152097.946 | 99.48 |
|
||
| ^3B1u | 2 | 0.7365883 | 20.04359 | 161662.442 | 99.44 |
|
||
| ^3B1u | 3 | 0.8053001 | 21.91333 | 176742.945 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5993160 | 16.30822 | 131534.650 | 95.67 |
|
||
| ^1B2g | 2 | 0.9332523 | 25.39509 | 204825.196 | 95.71 |
|
||
| ^1B2g | 3 | 1.0993544 | 29.91496 | 241280.408 | 95.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5363378 | 14.59449 | 117712.542 | 99.08 |
|
||
| ^3B2g | 2 | 0.9182439 | 24.98669 | 201531.244 | 98.89 |
|
||
| ^3B2g | 3 | 1.0852888 | 29.53221 | 238193.353 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5993160 | 16.30822 | 131534.650 | 95.67 |
|
||
| ^1B3g | 2 | 0.9332523 | 25.39509 | 204825.196 | 95.71 |
|
||
| ^1B3g | 3 | 1.0993544 | 29.91496 | 241280.408 | 95.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5363378 | 14.59449 | 117712.542 | 99.08 |
|
||
| ^3B3g | 2 | 0.9182439 | 24.98669 | 201531.244 | 98.89 |
|
||
| ^3B3g | 3 | 1.0852888 | 29.53221 | 238193.353 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7732463 | 21.04110 | 169707.949 | 97.93 |
|
||
| ^1Au | 2 | 0.7782900 | 21.17835 | 170814.913 | 96.75 |
|
||
| ^1Au | 3 | 1.3450881 | 36.60171 | 295212.714 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7365880 | 20.04358 | 161662.383 | 99.44 |
|
||
| ^3Au | 2 | 0.7664756 | 20.85686 | 168221.951 | 99.03 |
|
||
| ^3Au | 3 | 1.1723787 | 31.90205 | 257307.376 | 2.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3466666116
|
||
2 ^1Ag -107.2755252277
|
||
3 ^1Ag -107.1556181997
|
||
1 ^3Ag -107.4420938614
|
||
2 ^3Ag -107.2924714556
|
||
3 ^3Ag -107.2383705822
|
||
1 ^1B3u -107.5997130045
|
||
2 ^1B3u -107.3235586583
|
||
3 ^1B3u -107.0846316197
|
||
1 ^3B3u -107.7024602185
|
||
2 ^3B3u -107.3513248384
|
||
3 ^3B3u -107.1062275737
|
||
1 ^1B2u -107.5997130045
|
||
2 ^1B2u -107.3235586583
|
||
3 ^1B2u -107.0846316197
|
||
1 ^3B2u -107.7024602185
|
||
2 ^3B2u -107.3513248384
|
||
3 ^3B2u -107.1062275737
|
||
1 ^1B1g -107.1361891059
|
||
2 ^1B1g -107.1329702180
|
||
3 ^1B1g -107.0745660802
|
||
1 ^3B1g -107.1585455344
|
||
2 ^3B1g -107.1317295173
|
||
3 ^3B1g -107.1025163040
|
||
1 ^1B1u -107.4717340658
|
||
2 ^1B1u -107.3865122128
|
||
3 ^1B1u -107.3249582346
|
||
1 ^3B1u -107.5570148460
|
||
2 ^3B1u -107.5134357955
|
||
3 ^3B1u -107.4447239674
|
||
1 ^1B2g -107.6507081174
|
||
2 ^1B2g -107.3167718135
|
||
3 ^1B2g -107.1506696447
|
||
1 ^3B2g -107.7136862728
|
||
2 ^3B2g -107.3317801628
|
||
3 ^3B2g -107.1647353038
|
||
1 ^1B3g -107.6507081174
|
||
2 ^1B3g -107.3167718135
|
||
3 ^1B3g -107.1506696447
|
||
1 ^3B3g -107.7136862728
|
||
2 ^3B3g -107.3317801628
|
||
3 ^3B3g -107.1647353038
|
||
1 ^1Au -107.4767777658
|
||
2 ^1Au -107.4717340655
|
||
3 ^1Au -106.9049359754
|
||
1 ^3Au -107.5134360616
|
||
2 ^3Au -107.4835484696
|
||
3 ^3Au -107.0776454062
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
Total RSTAR energy: -108.2500240837
|
||
Total CC3 energy: -108.2550465493
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9035833 | 24.58775 | 198313.614 | 95.08 |
|
||
| ^1Ag | 2 | 0.9749347 | 26.52932 | 213973.436 | 93.97 |
|
||
| ^1Ag | 3 | 1.0931409 | 29.74588 | 239916.700 | 93.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8083827 | 21.99721 | 177419.486 | 99.26 |
|
||
| ^3Ag | 2 | 0.9585266 | 26.08284 | 210372.275 | 98.22 |
|
||
| ^3Ag | 3 | 1.0111970 | 27.51607 | 221932.094 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6503439 | 17.69676 | 142733.989 | 94.19 |
|
||
| ^1B3u | 2 | 0.9268453 | 25.22074 | 203419.020 | 95.11 |
|
||
| ^1B3u | 3 | 1.1625397 | 31.63431 | 255147.968 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5483039 | 14.92011 | 120338.803 | 98.96 |
|
||
| ^3B3u | 2 | 0.8992584 | 24.47006 | 197364.396 | 98.70 |
|
||
| ^3B3u | 3 | 1.1414769 | 31.06117 | 250525.224 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6503439 | 17.69676 | 142733.989 | 94.19 |
|
||
| ^1B2u | 2 | 0.9268453 | 25.22074 | 203419.020 | 95.11 |
|
||
| ^1B2u | 3 | 1.1625397 | 31.63431 | 255147.968 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5483039 | 14.92011 | 120338.803 | 98.96 |
|
||
| ^3B2u | 2 | 0.8992584 | 24.47006 | 197364.396 | 98.70 |
|
||
| ^3B2u | 3 | 1.1414769 | 31.06117 | 250525.224 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1038100 | 30.03620 | 242258.284 | 0.62 |
|
||
| ^1B1g | 2 | 1.1116609 | 30.24983 | 243981.366 | 96.10 |
|
||
| ^1B1g | 3 | 1.1149200 | 30.33852 | 244696.651 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0749055 | 29.24967 | 235914.482 | 0.06 |
|
||
| ^3B1g | 2 | 1.0895519 | 29.64822 | 239129.004 | 98.98 |
|
||
| ^3B1g | 3 | 1.1160882 | 30.37030 | 244953.040 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7760886 | 21.11845 | 170331.764 | 96.23 |
|
||
| ^1B1u | 2 | 0.8630012 | 23.48346 | 189406.858 | 95.17 |
|
||
| ^1B1u | 3 | 0.9214792 | 25.07473 | 202241.314 | 95.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6931951 | 18.86280 | 152138.748 | 99.43 |
|
||
| ^3B1u | 2 | 0.7362489 | 20.03435 | 161587.952 | 99.38 |
|
||
| ^3B1u | 3 | 0.8052867 | 21.91297 | 176740.000 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5999577 | 16.32568 | 131675.483 | 95.04 |
|
||
| ^1B2g | 2 | 0.9339820 | 25.41494 | 204985.353 | 95.05 |
|
||
| ^1B2g | 3 | 1.0966746 | 29.84203 | 240692.257 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5367309 | 14.60519 | 117798.817 | 98.96 |
|
||
| ^3B2g | 2 | 0.9189432 | 25.00572 | 201684.717 | 98.73 |
|
||
| ^3B2g | 3 | 1.0832780 | 29.47749 | 237752.032 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5999577 | 16.32568 | 131675.483 | 95.04 |
|
||
| ^1B3g | 2 | 0.9339820 | 25.41494 | 204985.353 | 95.05 |
|
||
| ^1B3g | 3 | 1.0966746 | 29.84203 | 240692.257 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5367309 | 14.60519 | 117798.817 | 98.96 |
|
||
| ^3B3g | 2 | 0.9189432 | 25.00572 | 201684.717 | 98.73 |
|
||
| ^3B3g | 3 | 1.0832780 | 29.47749 | 237752.032 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7721729 | 21.01189 | 169472.369 | 97.75 |
|
||
| ^1Au | 2 | 0.7760888 | 21.11845 | 170331.805 | 96.23 |
|
||
| ^1Au | 3 | 1.2611511 | 34.31767 | 276790.672 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7362362 | 20.03401 | 161585.169 | 99.38 |
|
||
| ^3Au | 2 | 0.7640434 | 20.79068 | 167688.137 | 98.86 |
|
||
| ^3Au | 3 | 1.1028118 | 30.00903 | 242039.206 | 1.57 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3514632300
|
||
2 ^1Ag -107.2801118301
|
||
3 ^1Ag -107.1619056227
|
||
1 ^3Ag -107.4466638815
|
||
2 ^3Ag -107.2965199300
|
||
3 ^3Ag -107.2438495168
|
||
1 ^1B3u -107.6047026367
|
||
2 ^1B3u -107.3282012871
|
||
3 ^1B3u -107.0925068555
|
||
1 ^3B3u -107.7067426155
|
||
2 ^3B3u -107.3557881839
|
||
3 ^3B3u -107.1135696271
|
||
1 ^1B2u -107.6047026367
|
||
2 ^1B2u -107.3282012871
|
||
3 ^1B2u -107.0925068555
|
||
1 ^3B2u -107.7067426155
|
||
2 ^3B2u -107.3557881839
|
||
3 ^3B2u -107.1135696271
|
||
1 ^1B1g -107.1512365800
|
||
2 ^1B1g -107.1433856417
|
||
3 ^1B1g -107.1401265614
|
||
1 ^3B1g -107.1801410682
|
||
2 ^3B1g -107.1654946303
|
||
3 ^3B1g -107.1389583678
|
||
1 ^1B1u -107.4789579225
|
||
2 ^1B1u -107.3920453951
|
||
3 ^1B1u -107.3335673140
|
||
1 ^3B1u -107.5618514024
|
||
2 ^3B1u -107.5187976593
|
||
3 ^3B1u -107.4497598481
|
||
1 ^1B2g -107.6550888975
|
||
2 ^1B2g -107.3210645520
|
||
3 ^1B2g -107.1583719254
|
||
1 ^3B2g -107.7183156432
|
||
2 ^3B2g -107.3361033548
|
||
3 ^3B2g -107.1717685759
|
||
1 ^1B3g -107.6550888975
|
||
2 ^1B3g -107.3210645520
|
||
3 ^1B3g -107.1583719254
|
||
1 ^3B3g -107.7183156432
|
||
2 ^3B3g -107.3361033548
|
||
3 ^3B3g -107.1717685759
|
||
1 ^1Au -107.4828736110
|
||
2 ^1Au -107.4789577362
|
||
3 ^1Au -106.9938954393
|
||
1 ^3Au -107.5188103404
|
||
2 ^3Au -107.4910031720
|
||
3 ^3Au -107.1522347730
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 831.087 161.817
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:07:50 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 minutes 51 seconds
|
||
Total wall time used in DALTON: 2 minutes 42 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:07:50 2019
|
||
Host name : nazare014.cluster
|