17993 lines
831 KiB
Plaintext
17993 lines
831 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:08:29 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.000
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.00000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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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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Isotopic Masses
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---------------
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F _1 18.998403
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F _2 18.998403
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Total mass: 37.996806 amu
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Natural abundance: 100.000 %
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
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Atoms and basis sets
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--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.058354 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.058354
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 10.640189 0.000000 1.000000 0.000000
|
|||
|
IC 10.640189 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 47497.18 MHz ( 1.584335 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 40.500000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F pz 13 - 14
|
|||
|
6 F pz 19 - 20
|
|||
|
7 F pz 25 - 26
|
|||
|
8 F dxx 27 + 28
|
|||
|
9 F dyy 33 + 34
|
|||
|
10 F dzz 37 + 38
|
|||
|
11 F dxx 39 + 40
|
|||
|
12 F dyy 45 + 46
|
|||
|
13 F dzz 49 + 50
|
|||
|
14 F fxxz 55 - 56
|
|||
|
15 F fyyz 65 - 66
|
|||
|
16 F fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 F px 9 + 10
|
|||
|
18 F px 15 + 16
|
|||
|
19 F px 21 + 22
|
|||
|
20 F dxz 31 - 32
|
|||
|
21 F dxz 43 - 44
|
|||
|
22 F fxxx 51 + 52
|
|||
|
23 F fxyy 57 + 58
|
|||
|
24 F fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 F py 11 + 12
|
|||
|
26 F py 17 + 18
|
|||
|
27 F py 23 + 24
|
|||
|
28 F dyz 35 - 36
|
|||
|
29 F dyz 47 - 48
|
|||
|
30 F fxxy 53 + 54
|
|||
|
31 F fyyy 63 + 64
|
|||
|
32 F fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 F dxy 29 + 30
|
|||
|
34 F dxy 41 + 42
|
|||
|
35 F fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 F s 1 - 2
|
|||
|
37 F s 3 - 4
|
|||
|
38 F s 5 - 6
|
|||
|
39 F s 7 - 8
|
|||
|
40 F pz 13 + 14
|
|||
|
41 F pz 19 + 20
|
|||
|
42 F pz 25 + 26
|
|||
|
43 F dxx 27 - 28
|
|||
|
44 F dyy 33 - 34
|
|||
|
45 F dzz 37 - 38
|
|||
|
46 F dxx 39 - 40
|
|||
|
47 F dyy 45 - 46
|
|||
|
48 F dzz 49 - 50
|
|||
|
49 F fxxz 55 + 56
|
|||
|
50 F fyyz 65 + 66
|
|||
|
51 F fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 F px 9 - 10
|
|||
|
53 F px 15 - 16
|
|||
|
54 F px 21 - 22
|
|||
|
55 F dxz 31 + 32
|
|||
|
56 F dxz 43 + 44
|
|||
|
57 F fxxx 51 - 52
|
|||
|
58 F fxyy 57 - 58
|
|||
|
59 F fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 F py 11 - 12
|
|||
|
61 F py 17 - 18
|
|||
|
62 F py 23 - 24
|
|||
|
63 F dyz 35 + 36
|
|||
|
64 F dyz 47 + 48
|
|||
|
65 F fxxy 53 - 54
|
|||
|
66 F fyyy 63 - 64
|
|||
|
67 F fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 F dxy 29 - 30
|
|||
|
69 F dxy 41 - 42
|
|||
|
70 F fxyz 59 + 60
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.35 seconds
|
|||
|
Total CPU time used in HERMIT: 0.38 seconds
|
|||
|
Total wall time used in HERMIT: 0.11 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.398767 -2.018553 -0.749297
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.863517
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.863517
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.399299 -1.359688 -0.444796
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.596483
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.596483
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:08:29 2019
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -198.268378809 3.43D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.993176
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.600169917 7.82D-01 -3.32D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.988909
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.620210845 1.89D-01 -2.00D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.994831
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.621882155 5.03D-02 -1.67D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.992817
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.621996874 6.18D-03 -1.15D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.993270
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.621998695 7.47D-04 -1.82D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.993221
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.621998727 7.60D-05 -3.15D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.993225
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.621998727 7.27D-06 -3.85D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.993225
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.621998727 7.01D-07 -3.18D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.621998727076 7.01D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.38774730 -2.08224786 -0.90043637 0.68693571 0.86731859
|
|||
|
1.93417417 2.84194484 3.32623054 4.32417766 6.66900430
|
|||
|
7.00504200 8.70375024 9.20214037 10.83866582 13.80736564
|
|||
|
22.28723368
|
|||
|
|
|||
|
2 B3u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841
|
|||
|
7.15461022 8.80938329 9.14140873
|
|||
|
|
|||
|
3 B2u -0.94396391 0.79958350 2.02072873 3.77113123 6.63622841
|
|||
|
7.15461022 8.80938329 9.14140873
|
|||
|
|
|||
|
4 B1g 1.93417417 6.66900430 8.70375024
|
|||
|
|
|||
|
5 B1u -26.38694307 -1.36812797 0.48370656 0.88748257 1.35852187
|
|||
|
2.48765110 3.05583549 3.58988025 6.74942554 8.13172771
|
|||
|
8.25124425 8.98555508 10.67908457 13.52735886 17.04738213
|
|||
|
22.25917987
|
|||
|
|
|||
|
6 B2g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276
|
|||
|
8.91707376 9.21676884 10.22655364
|
|||
|
|
|||
|
7 B3g -0.55293039 0.95708392 3.19413898 4.28687909 7.46159276
|
|||
|
8.91707376 9.21676884 10.22655364
|
|||
|
|
|||
|
8 Au 2.48765110 8.13172771 8.98555508
|
|||
|
|
|||
|
E(LUMO) : 0.48370656 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.55293039 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 1.03663695 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.156 0.031
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.621998727076
|
|||
|
@ Nuclear repulsion: 40.500000000000
|
|||
|
@ Electronic energy: -239.121998727076
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000701186
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:08:29 2019
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7036 -0.0060 0.0028 0.0340 -0.0343 0.0000 -0.1936
|
|||
|
2 F :s -0.0111 0.6274 0.2435 -0.2011 -0.0987 0.0000 -0.8899
|
|||
|
3 F :s 0.0041 -0.0030 -0.0123 -0.5191 -0.0486 -0.0000 0.5619
|
|||
|
4 F :s 0.0011 -0.0925 0.1695 2.0064 -0.0306 -0.0000 -0.8817
|
|||
|
5 F :pz -0.0040 -0.2337 0.6554 -0.1274 0.0525 0.0000 0.3612
|
|||
|
6 F :pz 0.0023 0.0180 -0.0071 -0.0956 0.8437 0.0000 -1.0895
|
|||
|
7 F :pz 0.0013 0.0591 -0.0642 0.0755 -1.1409 0.0000 0.5599
|
|||
|
8 F :dxx 0.0008 -0.0024 0.0022 -0.0501 0.0049 0.0035 0.0713
|
|||
|
9 F :dyy 0.0008 -0.0024 0.0022 -0.0501 0.0049 -0.0035 0.0713
|
|||
|
10 F :dzz 0.0009 0.0070 -0.0092 -0.0535 -0.0118 -0.0000 0.0483
|
|||
|
11 F :dxx 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 -0.3258 0.6616
|
|||
|
12 F :dyy 0.0016 -0.0037 -0.0035 -0.3690 -0.0396 0.3258 0.6616
|
|||
|
13 F :dzz 0.0014 0.0138 -0.0271 -0.3805 -0.0498 -0.0000 0.0081
|
|||
|
14 F :fxxz 0.0000 0.0004 -0.0019 0.0032 -0.0588 0.0093 0.0716
|
|||
|
15 F :fyyz 0.0000 0.0004 -0.0019 0.0032 -0.0588 -0.0093 0.0716
|
|||
|
16 F :fzzz 0.0000 -0.0042 0.0034 0.0083 -0.0547 -0.0000 0.0684
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.6600 -0.1265 -0.0000 0.0973 -0.0000 -0.1858
|
|||
|
2 F :s -2.9719 -0.5904 -0.0000 0.0785 -0.0000 -0.5784
|
|||
|
3 F :s 0.8072 0.0328 0.0000 -0.0690 0.0000 0.2554
|
|||
|
4 F :s -0.2842 0.2797 0.0000 -0.2343 -0.0000 0.1119
|
|||
|
5 F :pz -0.5778 2.4696 0.0000 0.6204 0.0000 -0.3772
|
|||
|
6 F :pz 1.1877 -3.7082 0.0000 0.2024 -0.0000 3.5515
|
|||
|
7 F :pz -0.1383 -0.2739 0.0000 -0.1932 -0.0000 -0.4432
|
|||
|
8 F :dxx 0.1217 0.0092 0.0004 -0.1179 -0.4070 0.1638
|
|||
|
9 F :dyy 0.1217 0.0092 -0.0004 -0.1179 0.4070 0.1638
|
|||
|
10 F :dzz 0.1243 -0.0041 0.0000 0.2187 0.0000 -0.1581
|
|||
|
11 F :dxx 0.5617 -0.0023 -0.0435 0.1489 0.1843 -0.0076
|
|||
|
12 F :dyy 0.5617 -0.0023 0.0435 0.1489 -0.1843 -0.0076
|
|||
|
13 F :dzz 0.8171 0.1961 -0.0000 -0.0969 0.0000 0.1118
|
|||
|
14 F :fxxz -0.0882 0.2301 -0.3322 0.0514 0.0101 -0.6107
|
|||
|
15 F :fyyz -0.0882 0.2301 0.3322 0.0514 -0.0101 -0.6107
|
|||
|
16 F :fzzz -0.0681 0.3045 -0.0000 -0.2281 -0.0000 -0.4948
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433
|
|||
|
2 F :px 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256
|
|||
|
3 F :px -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951
|
|||
|
4 F :dxz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410
|
|||
|
5 F :dxz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021
|
|||
|
6 F :fxxx -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455
|
|||
|
7 F :fxyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455
|
|||
|
8 F :fxzz 0.0047 0.0611 0.0041 -0.2982 0.4638 0.0000 -0.4726
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 0.0476
|
|||
|
2 F :px 0.2997
|
|||
|
3 F :px -0.0529
|
|||
|
4 F :dxz 0.7970
|
|||
|
5 F :dxz -0.3615
|
|||
|
6 F :fxxx -0.1037
|
|||
|
7 F :fxyy -0.1037
|
|||
|
8 F :fxzz 0.0566
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6665 -0.1913 0.2335 -2.4412 -0.0101 0.0000 0.0433
|
|||
|
2 F :py 0.0072 -0.8830 0.0260 3.9826 -0.5670 -0.0000 3.1256
|
|||
|
3 F :py -0.0502 0.8501 -0.0968 0.2515 0.1149 -0.0000 -0.3951
|
|||
|
4 F :dyz -0.0092 0.0037 0.0131 0.0087 -0.2090 0.0000 -0.1410
|
|||
|
5 F :dyz -0.0266 0.0411 0.5954 0.1134 0.1704 -0.0000 0.1021
|
|||
|
6 F :fxxy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 0.4284 -0.5455
|
|||
|
7 F :fyyy -0.0012 0.0622 -0.0013 -0.2885 -0.0119 -0.1428 -0.5455
|
|||
|
8 F :fyzz 0.0047 0.0611 0.0041 -0.2982 0.4638 -0.0000 -0.4726
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 0.0476
|
|||
|
2 F :py 0.2997
|
|||
|
3 F :py -0.0529
|
|||
|
4 F :dyz 0.7970
|
|||
|
5 F :dyz -0.3615
|
|||
|
6 F :fxxy -0.1037
|
|||
|
7 F :fyyy -0.1037
|
|||
|
8 F :fyzz 0.0566
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0069 -0.0007 0.8140
|
|||
|
2 F :dxy 0.6517 0.0871 -0.3686
|
|||
|
3 F :fxyz -0.0186 0.6645 -0.0201
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7028 0.0038 0.0091 0.0322 0.1504 0.0000 -0.1274
|
|||
|
2 F :s -0.0143 0.7094 -0.3453 0.1723 0.8126 0.0000 -0.5726
|
|||
|
3 F :s 0.0051 0.0013 0.0050 -0.1891 0.8601 -0.0000 0.2634
|
|||
|
4 F :s -0.0017 0.0683 -1.8880 -0.0584 -8.9282 -0.0000 2.2972
|
|||
|
5 F :pz -0.0048 0.2038 0.4621 -0.7258 -0.2226 -0.0000 -0.8754
|
|||
|
6 F :pz 0.0068 -0.0261 -0.0411 -0.2237 -0.0396 -0.0000 -0.0919
|
|||
|
7 F :pz 0.0031 -0.0437 1.5027 1.1606 3.2734 -0.0000 -1.2102
|
|||
|
8 F :dxx 0.0010 0.0016 -0.0066 -0.0203 0.0601 -0.0014 0.0383
|
|||
|
9 F :dyy 0.0010 0.0016 -0.0066 -0.0203 0.0601 0.0014 0.0383
|
|||
|
10 F :dzz 0.0009 -0.0023 0.0101 -0.0148 0.0769 -0.0000 0.0064
|
|||
|
11 F :dxx 0.0020 0.0041 0.0210 -0.0899 0.6856 0.3908 -0.0486
|
|||
|
12 F :dyy 0.0020 0.0041 0.0210 -0.0899 0.6856 -0.3908 -0.0486
|
|||
|
13 F :dzz 0.0003 -0.0028 -0.0503 -0.3032 0.5761 0.0000 1.1093
|
|||
|
14 F :fxxz -0.0003 0.0005 0.0067 0.0136 -0.0064 0.0041 -0.0241
|
|||
|
15 F :fyyz -0.0003 0.0005 0.0067 0.0136 -0.0064 -0.0041 -0.0241
|
|||
|
16 F :fzzz -0.0000 0.0013 0.0156 0.0313 0.0146 -0.0000 -0.0911
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.4689 0.0668 -0.0000 0.0475 -0.0000
|
|||
|
2 F :s -2.3050 0.3283 -0.0000 0.3460 -0.0000
|
|||
|
3 F :s 1.2625 -0.5005 -0.0000 -0.0264 0.0000
|
|||
|
4 F :s -5.5281 -0.0454 0.0000 1.8783 -0.0000
|
|||
|
5 F :pz 0.0224 -2.4646 0.0000 0.6403 -0.0000
|
|||
|
6 F :pz -0.1471 5.5393 -0.0000 0.1591 0.0000
|
|||
|
7 F :pz 1.7441 0.8628 -0.0000 -1.2805 0.0000
|
|||
|
8 F :dxx 0.1433 -0.0300 0.1295 0.1496 0.3944
|
|||
|
9 F :dyy 0.1433 -0.0300 -0.1295 0.1496 -0.3944
|
|||
|
10 F :dzz 0.1329 -0.0690 -0.0000 -0.3416 0.0000
|
|||
|
11 F :dxx 1.1824 -0.2288 -0.0165 -0.2655 -0.2475
|
|||
|
12 F :dyy 1.1824 -0.2288 0.0165 -0.2655 0.2475
|
|||
|
13 F :dzz 0.8496 -1.1919 -0.0000 0.6260 -0.0000
|
|||
|
14 F :fxxz 0.0065 -0.1125 -0.3604 -0.1434 0.1407
|
|||
|
15 F :fyyz 0.0065 -0.1125 0.3604 -0.1434 -0.1407
|
|||
|
16 F :fzzz -0.0029 -0.3652 -0.0000 -0.3704 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927
|
|||
|
2 F :px 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908
|
|||
|
3 F :px 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516
|
|||
|
4 F :dxz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327
|
|||
|
5 F :dxz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464
|
|||
|
6 F :fxxx 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867
|
|||
|
7 F :fxyy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867
|
|||
|
8 F :fxzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px -0.7449
|
|||
|
2 F :px 2.2114
|
|||
|
3 F :px 0.2233
|
|||
|
4 F :dxz 0.2912
|
|||
|
5 F :dxz -0.9890
|
|||
|
6 F :fxxx -0.3399
|
|||
|
7 F :fxyy -0.3399
|
|||
|
8 F :fxzz 0.4273
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7661 -0.2032 -0.6562 -2.5000 -0.0000 -0.1108 -0.0927
|
|||
|
2 F :py 0.0021 -0.8789 0.8686 4.3665 0.0000 1.6903 3.2908
|
|||
|
3 F :py 0.0676 1.4904 -0.4842 0.1285 0.0000 -0.4285 -0.4516
|
|||
|
4 F :dyz 0.0014 0.0131 -0.0105 0.0056 0.0000 -0.7332 0.3327
|
|||
|
5 F :dyz 0.0022 -0.0273 1.0672 -0.4765 -0.0000 0.4629 -0.2464
|
|||
|
6 F :fxxy 0.0005 0.0596 -0.0670 -0.2920 0.4378 -0.2823 -0.4867
|
|||
|
7 F :fyyy 0.0005 0.0596 -0.0670 -0.2920 -0.1459 -0.2823 -0.4867
|
|||
|
8 F :fyzz 0.0011 0.0610 -0.0685 -0.3285 -0.0000 -0.1786 -0.6359
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py -0.7449
|
|||
|
2 F :py 2.2114
|
|||
|
3 F :py 0.2233
|
|||
|
4 F :dyz 0.2912
|
|||
|
5 F :dyz -0.9890
|
|||
|
6 F :fxxy -0.3399
|
|||
|
7 F :fyyy -0.3399
|
|||
|
8 F :fyzz 0.4273
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0028 -0.2590 -0.7888
|
|||
|
2 F :dxy 0.7816 0.0331 0.4951
|
|||
|
3 F :fxyz 0.0081 0.7207 -0.2813
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.20 seconds
|
|||
|
Total wall time used in SIRIUS : 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:08:29 2019
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.1435299565679600
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.1435043023138007
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.1462825441075779
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.1464840719201561
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.1464466497776300
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.1464480057237836
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.1464497442918002
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.1464496798713242
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -199.1464496706864509
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.146449670686
|
|||
|
Final 2-norm of the CC vector function: 1.22811722D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6219987271
|
|||
|
|
|||
|
Total MP2 energy: -199.1435299566
|
|||
|
|
|||
|
Total CC2 energy: -199.1464496707
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0563139143 28.7437637686
|
|||
|
2 1.1252437432 30.6194398248
|
|||
|
3 1.1682558534 31.7898588813
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.090135756378004
|
|||
|
@@ 1 2 -198.021205927532520
|
|||
|
@@ 1 3 -197.978193817325405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0541
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.689403 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.689403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.033867 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.033867 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.036031 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.036031 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | 0.035304 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.035304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.381108 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.602378 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.602378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.053357 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | -0.039316 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.039316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9364
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196316
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.866407 |
|
|||
|
| 2 2 | 1 1 | 40 | | -0.204771 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.204771 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.218395 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.218395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.041828 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.041828 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.039932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035812
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9803677552 26.6771636549
|
|||
|
2 1.0277937671 27.9676910847
|
|||
|
3 1.1216013478 30.5203252048
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.166081915446171
|
|||
|
@@ 1 2 -198.118655903603553
|
|||
|
@@ 1 3 -198.024848322907644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3113 % / 0.3617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.214190 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.224638 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.224638 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.635003 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.635003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199326
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1075 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2804 % / 0.6120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.682198 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.682198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.028296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3355 % / 0.6694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9255
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.945050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.023161 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021051 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021051 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.026057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020049
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5023768987 13.6703708079
|
|||
|
2 0.8856737079 24.1004075490
|
|||
|
3 1.1318214007 30.7984269902
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.644072772016187
|
|||
|
@@ 2 2 -198.260775962835879
|
|||
|
@@ 2 3 -198.014628270036098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.931118 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.315111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.034915 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.048549 |
|
|||
|
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.033833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197469
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4625 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.300421 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.925770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053051 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046654 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.038928 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196431
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.7984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4869 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.969011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.046536 |
|
|||
|
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052368 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.058320 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.048580 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.060379 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.074538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042488
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4421195382 12.0306846216
|
|||
|
2 0.8614140936 23.4402698652
|
|||
|
3 1.0994969460 29.9188338341
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.704330132451418
|
|||
|
@@ 2 2 -198.285035577073870
|
|||
|
@@ 2 3 -198.046952724730744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2481 % / 0.5685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.923105 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.358952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023624 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.019446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8202 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3768 % / 0.8030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.341970 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.915303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022939 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023238 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.024981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198817
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5256 % / 1.0159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.960417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.033969 |
|
|||
|
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.026730 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.027801 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.029494 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.036715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024831
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5023768987 13.6703708079
|
|||
|
2 0.8856737079 24.1004075490
|
|||
|
3 1.1318214007 30.7984269902
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.644072772016187
|
|||
|
@@ 3 2 -198.260775962835879
|
|||
|
@@ 3 3 -198.014628270036127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.931118 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.315111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.033833 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.034915 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.048549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197469
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4625 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.300421 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.925770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.038928 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046654 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053051 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196431
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.7984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4869 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.969011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052368 |
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.046536 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.060379 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.074538 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.048580 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.058320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042488
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4421195382 12.0306846216
|
|||
|
2 0.8614140936 23.4402698652
|
|||
|
3 1.0994969460 29.9188338341
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.704330132451418
|
|||
|
@@ 3 2 -198.285035577073870
|
|||
|
@@ 3 3 -198.046952724730744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2481 % / 0.5685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.923105 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.358952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.019446 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8202 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3768 % / 0.8030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.341970 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.915303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023238 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022939 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.024981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198817
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4585 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5256 % / 1.0159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.960417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.033969 |
|
|||
|
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.026730 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.029494 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.036715 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.027801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024831
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0526958637 28.6453116021
|
|||
|
2 1.0563141294 28.7437696208
|
|||
|
3 1.2441578911 33.8552583937
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.093753807034744
|
|||
|
@@ 4 2 -198.090135541311099
|
|||
|
@@ 4 3 -197.902291779546232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2057 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8981
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.686339 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.686336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.034742 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | 0.034741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197186
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9957 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0043 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.688168 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.688167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.037639 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.037639 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.035243 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | -0.035243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196973
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 17 | | 0.684640 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.684654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.044433 |
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.054456 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.044435 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.054456 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.045412 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.045412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195427
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042525
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0277935303 27.9676846426
|
|||
|
2 1.0537255706 28.6733313527
|
|||
|
3 1.2319559837 33.5232276010
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.118656140346161
|
|||
|
@@ 4 2 -198.092724100114395
|
|||
|
@@ 4 3 -197.914493687032376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1075 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2804 % / 0.6120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.682198 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.682196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005428 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004488 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005099 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006816 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004874 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005428 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006816 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004874 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005099 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004802 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004364 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005413 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004488 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005413 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004802 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004364 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004220 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006833 |
|
|||
|
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004405 |
|
|||
|
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.006465 |
|
|||
|
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.006465 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006833 |
|
|||
|
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004405 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008054 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011656 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012160 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005042 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013327 |
|
|||
|
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.003782 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005090 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005285 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.007844 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007562 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009316 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004668 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011655 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012160 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005042 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008089 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003958 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013468 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008055 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005285 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.007844 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007562 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009316 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | 0.003843 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.004513 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013468 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.014969 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004668 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008089 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003958 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | 0.003843 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.004513 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013327 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.014969 |
|
|||
|
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.003782 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005090 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.008131 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012117 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008329 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004765 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009940 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006973 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.005748 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008665 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004701 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.004016 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006510 |
|
|||
|
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004232 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007281 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.005748 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008665 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004701 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.004016 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012151 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.011616 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.015481 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016548 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.003868 |
|
|||
|
| 6 5 3 1 | 3 10 1 3 | 19 38 | (-) 14943 | 0.003878 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009940 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006974 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012151 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.011617 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.015481 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016548 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007281 |
|
|||
|
| 3 5 6 1 | 6 8 1 2 | 35 22 | (-) 14271 | 0.003878 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006510 |
|
|||
|
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004232 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012117 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008329 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.003868 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.008131 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004765 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005638 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3197 % / 0.7177 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7670
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.692822 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.692822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005562 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.006007 |
|
|||
|
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.005568 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005035 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.007203 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005035 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | 0.005562 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | -0.007203 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.005035 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | 0.005035 |
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 45 45 | (-) 3037 | -0.004499 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | -0.004954 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004474 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | 0.004474 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.006007 |
|
|||
|
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005568 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.004474 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004954 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004474 |
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.006038 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.005569 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.005569 |
|
|||
|
| 8 5 6 6 | 3 5 1 1 | 54 56 | (-) 3794 | -0.004259 |
|
|||
|
| 8 5 6 6 | 1 6 1 1 | 52 57 | (+) 3860 | -0.004415 |
|
|||
|
| 8 5 6 6 | 2 6 1 1 | 53 57 | (-) 3861 | -0.004259 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.007367 |
|
|||
|
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | -0.004809 |
|
|||
|
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.008256 |
|
|||
|
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.008256 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007367 |
|
|||
|
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004809 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.008590 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012622 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | -0.012716 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | 0.005245 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.014638 |
|
|||
|
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | 0.004152 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.005683 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005451 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008086 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007791 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009595 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | -0.004788 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012622 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012716 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005245 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | -0.008318 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004075 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014333 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008590 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | 0.005451 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | -0.008086 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007791 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009595 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004629 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | -0.014333 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018009 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004788 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008317 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004075 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.004629 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014638 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018009 |
|
|||
|
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004152 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005683 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | -0.010212 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | -0.013166 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.008876 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | -0.005003 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | -0.010735 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.007285 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.006105 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.009148 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004986 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.004214 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | -0.006869 |
|
|||
|
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | -0.004087 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007657 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | 0.006105 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | -0.009148 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.004986 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004214 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.013072 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.012576 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.016488 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017561 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.010735 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007285 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.013072 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.012576 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.016488 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.017561 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | -0.007657 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006869 |
|
|||
|
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004087 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.013166 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008876 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.010213 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.005003 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007245 |
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004866 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.007245 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.004866 |
|
|||
|
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.004386 |
|
|||
|
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198960
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5956 % / 1.1275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5521
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 17 | | 0.682659 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.682542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.027872 |
|
|||
|
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.027866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198269
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026253
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8797997300 23.9405684814
|
|||
|
2 0.8827277411 24.0202437168
|
|||
|
3 0.9911321734 26.9700783746
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.266649940667747
|
|||
|
@@ 5 2 -198.263721929552133
|
|||
|
@@ 5 3 -198.155317497236751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9793 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6661
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.511382 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.511382 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.627918 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.203025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040331 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040331 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.044768 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.042087 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.042087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196956
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.694752 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.694752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | 0.036620 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036620 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.056815 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.056815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3438
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.449580 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.449580 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.725585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057045 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.040218 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196588
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036788
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7967762180 21.6813837987
|
|||
|
2 0.8281528117 22.5351843442
|
|||
|
3 0.8613041129 23.4372771374
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.349673452638854
|
|||
|
@@ 5 2 -198.318296858969575
|
|||
|
@@ 5 3 -198.285145557797620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1954 % / 0.4483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.905745 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.390785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003351 |
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.004193 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.007292 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.005127 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004009 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.005905 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.005905 |
|
|||
|
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.003489 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.006584 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006210 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004176 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004176 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013593 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.014608 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004444 |
|
|||
|
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.005092 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.006421 |
|
|||
|
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005828 |
|
|||
|
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004240 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.010091 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.010091 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014268 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007044 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.004935 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.004935 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.005167 |
|
|||
|
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.003364 |
|
|||
|
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.003364 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005351 |
|
|||
|
| 6 1 2 1 | 2 3 1 3 | 44 29 | (+) 2732 | 0.003457 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009604 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006627 |
|
|||
|
| 7 1 3 1 | 7 2 1 2 | 56 15 | (+) 1400 | -0.003361 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.005716 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.004859 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008231 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009807 |
|
|||
|
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004131 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004859 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005218 |
|
|||
|
| 7 1 3 1 | 1 7 1 3 | 50 33 | (+) 3122 | -0.003442 |
|
|||
|
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003314 |
|
|||
|
| 1 1 5 1 | 12 2 1 2 | 68 15 | (+) 1412 | 0.003670 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004000 |
|
|||
|
| 1 1 5 1 | 6 2 2 2 | 75 15 | (+) 1419 | 0.003670 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004000 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.005716 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.004859 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003716 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008231 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009807 |
|
|||
|
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004131 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004859 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005218 |
|
|||
|
| 1 1 5 1 | 1 7 1 3 | 57 33 | (+) 3129 | -0.003442 |
|
|||
|
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003314 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003741 |
|
|||
|
| 2 1 6 1 | 4 2 1 3 | 86 28 | (+) 2678 | -0.003440 |
|
|||
|
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003779 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.007085 |
|
|||
|
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004655 |
|
|||
|
| 3 1 7 1 | 5 4 1 3 | 94 30 | (-) 2878 | -0.003421 |
|
|||
|
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.006284 |
|
|||
|
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.006284 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009961 |
|
|||
|
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003335 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004210 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003790 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.003541 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009811 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012954 |
|
|||
|
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.004829 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004210 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003790 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.003541 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009811 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012954 |
|
|||
|
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.004829 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.003921 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | -0.003596 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003581 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005568 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.004210 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005759 |
|
|||
|
| 6 1 1 2 | 1 3 3 1 | 15 24 | (+) 10699 | 0.003800 |
|
|||
|
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.005414 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.007131 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008442 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004568 |
|
|||
|
| 2 6 5 5 | 7 4 2 2 | 52 48 | (+) 12368 | 0.003409 |
|
|||
|
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003641 |
|
|||
|
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003641 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.003921 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | -0.003596 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003581 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005568 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.004210 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005759 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 15 27 | (+) 15527 | 0.003800 |
|
|||
|
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.005414 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.007131 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008442 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004568 |
|
|||
|
| 4 7 6 5 | 3 4 1 2 | 55 48 | (+) 16995 | 0.003409 |
|
|||
|
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003641 |
|
|||
|
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199355
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1563 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3377 % / 0.5060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.688349 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.688349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.019107 |
|
|||
|
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.019107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199155
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3248 % / 0.6598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.699672 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.699672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022646 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019845
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7615710087 20.7234013207
|
|||
|
2 0.8556286332 23.2828394789
|
|||
|
3 0.9544181386 25.9710386653
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.384878661995486
|
|||
|
@@ 6 2 -198.290821037491213
|
|||
|
@@ 6 3 -198.192031532125810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7557 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4611
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.973138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.037642 |
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051070 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.048848 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044186 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038186 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.050785 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.041292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196729
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3605 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1455
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.922552 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.304425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.051543 |
|
|||
|
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.047253 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.067136 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.043882 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7876 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4891
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.966122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.036089 |
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.049667 |
|
|||
|
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.039624 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.052870 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.044202 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042241 |
|
|||
|
| 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.036701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035846
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7425427897 20.2056171416
|
|||
|
2 0.8031845119 21.8557623438
|
|||
|
3 0.9454104088 25.7259258706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.403906881032810
|
|||
|
@@ 6 2 -198.343265158823101
|
|||
|
@@ 6 3 -198.201039261862292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9267 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3623 % / 0.7110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6006
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.981725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025331 |
|
|||
|
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.023471 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021645 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.022939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9319 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2992 % / 0.7689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.914517 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.360724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.024313 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.022660 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.031919 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.020941 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.024541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198929
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9048 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3560 % / 0.7392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.980146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024467 |
|
|||
|
| 6 1 1 1 | 3 6 2 3 | 10 32 | (+) 8646 | 0.023053 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.025004 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.022215 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020931
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7615710087 20.7234013207
|
|||
|
2 0.8556286332 23.2828394789
|
|||
|
3 0.9544181386 25.9710386653
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.384878661995486
|
|||
|
@@ 7 2 -198.290821037491213
|
|||
|
@@ 7 3 -198.192031532125810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7234 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7557 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4611
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.973138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.037642 |
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051070 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.048848 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.041292 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.050785 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038186 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196729
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3605 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1455
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.922552 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.304425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.051543 |
|
|||
|
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.047253 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.067136 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.043882 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7876 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4891
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.966122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.036089 |
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.049667 |
|
|||
|
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.039624 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.044202 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.052870 |
|
|||
|
| 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.036701 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035846
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7425427897 20.2056171416
|
|||
|
2 0.8031845119 21.8557623438
|
|||
|
3 0.9454104088 25.7259258706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.403906881032810
|
|||
|
@@ 7 2 -198.343265158823101
|
|||
|
@@ 7 3 -198.201039261862292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9267 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3623 % / 0.7110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6006
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.981725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025331 |
|
|||
|
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.023471 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.022939 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9319 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2992 % / 0.7689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.914517 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.360724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.024313 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.022660 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.031919 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.020941 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.024541 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198929
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9048 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3560 % / 0.7392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5028
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.980146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024467 |
|
|||
|
| 8 1 2 1 | 2 10 1 3 | 23 36 | (+) 11855 | 0.023053 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.022215 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.025004 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020931
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8827274966 24.0202370618
|
|||
|
2 0.8835503592 24.0426282938
|
|||
|
3 1.4173412857 38.5678182805
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.263722174119891
|
|||
|
@@ 8 2 -198.262899311458483
|
|||
|
@@ 8 3 -197.729108385036255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.694761 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.694743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.036622 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.036622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197021
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1552 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8440
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.694832 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.694845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.036539 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | 0.036538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197135
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.5678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4778 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | 0.689724 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.689732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.053531 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.053531 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.043022 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.043021 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042531
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8613053464 23.4373107026
|
|||
|
2 0.8846532021 24.0726381748
|
|||
|
3 1.4043201678 38.2134956397
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.285144324301314
|
|||
|
@@ 8 2 -198.261796468591797
|
|||
|
@@ 8 3 -197.742129502891146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3248 % / 0.6597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.699672 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009401 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004321 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.004321 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009401 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005152 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005152 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018028 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018028 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006235 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005795 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006235 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005795 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004115 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004115 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013098 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.013097 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006517 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007247 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.006516 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007246 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006170 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007737 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009415 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009415 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007737 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007817 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007817 |
|
|||
|
| 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | -0.004156 |
|
|||
|
| 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | -0.004156 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014407 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005202 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009062 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007398 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007775 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011606 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007398 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007775 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007590 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009062 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004400 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011605 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005166 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.004023 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004636 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004400 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009361 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004023 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004636 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009361 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005166 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.006326 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013560 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016976 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005545 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005141 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007409 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005069 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005427 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005400 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005195 |
|
|||
|
| 1 7 6 5 | 5 2 1 2 | 57 46 | (+) 7245 | -0.004027 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004579 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004792 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004194 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004902 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007181 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004752 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.006326 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.013560 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016975 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005545 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007409 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005069 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005141 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005400 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005195 |
|
|||
|
| 4 6 6 5 | 2 2 1 2 | 54 46 | (+) 11866 | -0.004027 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004579 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005427 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004195 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004902 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004792 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004752 |
|
|||
|
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006170 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007590 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011762 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014408 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.013383 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005202 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004748 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.007777 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006979 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007510 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004955 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011762 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.005996 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004059 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006012 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012561 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004748 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.007777 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006979 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007510 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004428 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012561 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.015334 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004955 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.005996 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004059 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004428 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013384 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.015334 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3520 % / 0.7234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5910
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.701167 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.701170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009591 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004396 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004396 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009591 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005263 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005263 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018449 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.018449 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006810 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006408 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006810 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006408 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004179 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004179 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013500 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.013500 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007003 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007761 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.007004 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.007762 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006518 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007945 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009705 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009705 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007945 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007971 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007971 |
|
|||
|
| 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | -0.004218 |
|
|||
|
| 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | 0.004218 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015381 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005870 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009285 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007964 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.008021 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.013904 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007964 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.008021 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007784 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009284 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004232 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.004913 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.013904 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005283 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004668 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.004208 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004913 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.010823 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004668 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004208 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.010823 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005283 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.006460 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013942 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.017393 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005622 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005137 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007560 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005137 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004629 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.005489 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005270 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004629 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004847 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004386 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004847 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.005566 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.005430 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004365 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.006460 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.013942 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.017393 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005622 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007560 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005137 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005137 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005489 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005270 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004629 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004629 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004386 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004847 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004847 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.004365 |
|
|||
|
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006518 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007784 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011950 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015380 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.013817 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005870 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004829 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.007901 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.007083 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007624 |
|
|||
|
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004232 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005010 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011950 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006076 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006093 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.015032 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004829 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.007901 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.007083 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007624 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004478 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015031 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.015788 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.005010 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.006076 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004478 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.013817 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.015788 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9958
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198922
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5704 % / 1.1142 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | 0.698398 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.698479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.027136 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.027134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198308
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025959
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.1464496706864509
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.1440525210132080
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.1494052934034187
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.1497349433702198
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.1497640892743277
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.1497750968811999
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.1497720618106655
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.1497712636566177
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.1497711304644440
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.1497711032945119
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.1497710997136039
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.149771099714
|
|||
|
Final 2-norm of the CC vector function: 2.32775889D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6219987271
|
|||
|
|
|||
|
Total RSTAR energy: -199.1464496707
|
|||
|
|
|||
|
Total CCSD energy: -199.1497710997
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0555820125 28.7238477079
|
|||
|
2 1.1225180056 30.5452687341
|
|||
|
3 1.1710618898 31.8662150178
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.094189087190614
|
|||
|
@@ 1 2 -198.027253094073359
|
|||
|
@@ 1 3 -197.978709209883505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0830 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.680942 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.680942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.040356 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040356 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.047124 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.054923 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.047124 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.054923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.2429 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.7571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.432396 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.280187 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.547003 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.547003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.126390 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.110914 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.126390 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.110914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6029
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.851279 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.245217 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.245217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.050370 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.047772 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.050370 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.047772 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.043893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9255
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042461
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9796658223 26.6580630880
|
|||
|
2 1.0289239480 27.9984448729
|
|||
|
3 1.1213012296 30.5121585729
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.170105277413683
|
|||
|
@@ 1 2 -198.120847151676685
|
|||
|
@@ 1 3 -198.028469870144306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3446 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2964 % / 0.3590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.217614 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.240785 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.240785 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.627623 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.627623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.022299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199343
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1429 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2138 % / 0.6433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.676351 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.676351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.029548 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199141
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2619 % / 0.7446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.941736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.021249 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.020618 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.020618 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.026569 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9428
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020065
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5027885106 13.6815713392
|
|||
|
2 0.8887185758 24.1832626216
|
|||
|
3 1.1355745908 30.9005564899
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.646982589079329
|
|||
|
@@ 2 2 -198.261052523876089
|
|||
|
@@ 2 3 -198.014196508893519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1212 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.926146 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.323227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.042931 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050479 |
|
|||
|
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.037321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0543 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9457 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.311203 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.917920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.044165 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.063703 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.049454 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.050461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9174 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.963472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.049913 |
|
|||
|
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052810 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.054999 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.078521 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.083759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045089
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4405710362 11.9885477377
|
|||
|
2 0.8634025703 23.4943790696
|
|||
|
3 1.1018008561 29.9815264177
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.709200063519006
|
|||
|
@@ 2 2 -198.286368529366712
|
|||
|
@@ 2 3 -198.047970243631340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2083 % / 0.6794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5662
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.918619 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.368563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.019516 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.024839 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.023338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2980 % / 0.9038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.354541 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.906748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025764 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.022170 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.022438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4445 % / 1.1806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7803
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.953058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031048 |
|
|||
|
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.029056 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030906 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.039181 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025496
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5027885106 13.6815713392
|
|||
|
2 0.8887185758 24.1832626216
|
|||
|
3 1.1355745908 30.9005564899
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.646982589079329
|
|||
|
@@ 3 2 -198.261052523876060
|
|||
|
@@ 3 3 -198.014196508893519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1212 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.926146 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.323227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.037321 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.042931 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0543 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9457 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.311203 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.917920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.044165 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.049454 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.063703 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.050461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9174 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.963472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052810 |
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.049913 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.078521 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.083759 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.054999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045089
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4405710362 11.9885477377
|
|||
|
2 0.8634025703 23.4943790696
|
|||
|
3 1.1018008561 29.9815264177
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.709200063518978
|
|||
|
@@ 3 2 -198.286368529366712
|
|||
|
@@ 3 3 -198.047970243631340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2083 % / 0.6794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5662
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.918619 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.368563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.019516 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.023338 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.024839 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2980 % / 0.9038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.354541 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.906748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.022170 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025764 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.022438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4445 % / 1.1806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7803
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.953058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031048 |
|
|||
|
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.029056 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.039181 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042283 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025496
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0546412844 28.6982491944
|
|||
|
2 1.0555824159 28.7238586851
|
|||
|
3 1.1942413150 32.4969592610
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.095129815280728
|
|||
|
@@ 4 2 -198.094188683784807
|
|||
|
@@ 4 3 -197.955529784744982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.680815 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.680815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.035356 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.035356 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035356 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.035356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2378 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.677941 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.677941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.093832 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.054682 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.054682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195180
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.0098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2039
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 17 | | 0.117810 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.117810 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.077255 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.077255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.817770 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.320394 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.320394 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.213307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195969
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0289228819 27.9984158607
|
|||
|
2 1.0520043623 28.6264948943
|
|||
|
3 1.1626986589 31.6386399268
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.120848217853450
|
|||
|
@@ 4 2 -198.097766737368914
|
|||
|
@@ 4 3 -197.987072440849147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1430 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2138 % / 0.6432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.676350 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.676350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005809 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004351 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005391 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.004969 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004892 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005809 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.004969 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004892 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005391 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005809 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004452 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005941 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004351 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005941 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005809 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004452 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003748 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004115 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.003869 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.003869 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005519 |
|
|||
|
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.003831 |
|
|||
|
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.003831 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005519 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007149 |
|
|||
|
| 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003775 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.009663 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012183 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004101 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013257 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004135 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005086 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008967 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006647 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009094 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005133 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.009663 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012183 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004101 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.003714 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.009810 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014405 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007149 |
|
|||
|
| 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003775 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005086 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008967 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006647 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009094 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005146 |
|
|||
|
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003807 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014405 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016287 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005133 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.003714 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.009810 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005146 |
|
|||
|
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003807 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013257 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016287 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004135 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004132 |
|
|||
|
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004132 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.003764 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.003764 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006857 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.011287 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007462 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004674 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007996 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005776 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004037 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007709 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004491 |
|
|||
|
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.003760 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004371 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006340 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004037 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007709 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004491 |
|
|||
|
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.003760 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.011233 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.011595 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013301 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016006 |
|
|||
|
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.003962 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007996 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005776 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.011233 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.011595 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013301 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016006 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006340 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004371 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.011287 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007462 |
|
|||
|
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.003962 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006857 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004674 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006028 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199141
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3574 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2382 % / 1.4044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7382
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.686212 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.686212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.062129 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.033623 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.033623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198351
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.3012 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5221 % / 85.1768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4085
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 17 | | 0.160676 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.160676 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.213000 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.213000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.780571 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302203 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.075634
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185147
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8829065497 24.0251093462
|
|||
|
2 0.8848609270 24.0782906582
|
|||
|
3 0.9954818054 27.0884378811
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.266864549984859
|
|||
|
@@ 5 2 -198.264910172667527
|
|||
|
@@ 5 3 -198.154289294300128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.495873 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.495873 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.646925 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.209885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.036941 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036941 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050410 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040152 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.040152 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.693244 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.693244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.057899 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.037220 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.057899 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.037220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196785
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2249 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.468358 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.468358 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.697388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.060708 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.040226 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196189
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038859
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7903838165 21.5074377051
|
|||
|
2 0.8286614614 22.5490254067
|
|||
|
3 0.8631317216 23.4870088999
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.359387283179103
|
|||
|
@@ 5 2 -198.321109638293109
|
|||
|
@@ 5 3 -198.286639378127148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1658 % / 0.5700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.898152 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.401458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006058 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.007672 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006279 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003487 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.005943 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.005943 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004690 |
|
|||
|
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004249 |
|
|||
|
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003927 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008284 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005814 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005442 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005442 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013296 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.012706 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.005940 |
|
|||
|
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004410 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.006737 |
|
|||
|
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005379 |
|
|||
|
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004011 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.010542 |
|
|||
|
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.003846 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.010542 |
|
|||
|
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.003846 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016500 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008925 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.004914 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.004914 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006393 |
|
|||
|
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004083 |
|
|||
|
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.003585 |
|
|||
|
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.003585 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006066 |
|
|||
|
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004142 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008959 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007909 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.003926 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004398 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008076 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010152 |
|
|||
|
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004510 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004144 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.004905 |
|
|||
|
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003535 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004511 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004511 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.003926 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004398 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004368 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008076 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010152 |
|
|||
|
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004510 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004144 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.004905 |
|
|||
|
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003535 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003690 |
|
|||
|
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003703 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010171 |
|
|||
|
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004378 |
|
|||
|
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005602 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003577 |
|
|||
|
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005602 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003577 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010362 |
|
|||
|
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004600 |
|
|||
|
| 3 5 7 5 | 3 5 1 2 | 92 72 | (-) 6908 | -0.003507 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005009 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003721 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009911 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013925 |
|
|||
|
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006353 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004098 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005009 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003721 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009911 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004098 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013925 |
|
|||
|
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006353 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007054 |
|
|||
|
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006230 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.004686 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.007057 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005241 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005050 |
|
|||
|
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004229 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.003935 |
|
|||
|
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003447 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005506 |
|
|||
|
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003447 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005954 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008283 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005597 |
|
|||
|
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | -0.003477 |
|
|||
|
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.003969 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004844 |
|
|||
|
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004614 |
|
|||
|
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004614 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007054 |
|
|||
|
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006230 |
|
|||
|
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003447 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.004686 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.007057 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005241 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005050 |
|
|||
|
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004229 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.003935 |
|
|||
|
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003447 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005506 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005954 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008283 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005597 |
|
|||
|
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | -0.003477 |
|
|||
|
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.003969 |
|
|||
|
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004614 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004844 |
|
|||
|
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1781 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2910 % / 0.5309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9849
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.686332 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.686332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.008629 |
|
|||
|
| 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.008629 |
|
|||
|
| 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005409 |
|
|||
|
| 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005409 |
|
|||
|
| 5 1 1 1 | 10 4 2 2 | 24 17 | (-) 1560 | 0.003810 |
|
|||
|
| 5 1 1 1 | 3 4 3 2 | 31 17 | (-) 1567 | 0.003810 |
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.014297 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.014297 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.015523 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.015523 |
|
|||
|
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.003895 |
|
|||
|
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.003895 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.007027 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004855 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005839 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.007027 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004855 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005839 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003787 |
|
|||
|
| 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.003891 |
|
|||
|
| 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.005531 |
|
|||
|
| 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.006682 |
|
|||
|
| 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.003891 |
|
|||
|
| 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.005531 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004522 |
|
|||
|
| 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004522 |
|
|||
|
| 1 5 5 5 | 7 6 1 2 | 63 73 | (-) 6975 | -0.003778 |
|
|||
|
| 1 5 5 5 | 1 6 2 2 | 70 73 | (-) 6982 | -0.003778 |
|
|||
|
| 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.003765 |
|
|||
|
| 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004379 |
|
|||
|
| 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.005394 |
|
|||
|
| 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.007524 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006417 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006781 |
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005319 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.010396 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.013106 |
|
|||
|
| 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004278 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.003939 |
|
|||
|
| 7 6 3 6 | 7 1 1 1 | 56 82 | (-) 7832 | 0.003672 |
|
|||
|
| 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.005741 |
|
|||
|
| 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008179 |
|
|||
|
| 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006879 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005259 |
|
|||
|
| 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.006750 |
|
|||
|
| 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005482 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004276 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004412 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.017019 |
|
|||
|
| 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.003765 |
|
|||
|
| 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004379 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.005394 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.007524 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006417 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006781 |
|
|||
|
| 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005319 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.016379 |
|
|||
|
| 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.005889 |
|
|||
|
| 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.006750 |
|
|||
|
| 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005482 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.003939 |
|
|||
|
| 7 7 3 7 | 7 1 1 1 | 56 89 | (-) 8504 | 0.003672 |
|
|||
|
| 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.005741 |
|
|||
|
| 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008179 |
|
|||
|
| 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006879 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005259 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004276 |
|
|||
|
| 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004412 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.013106 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004278 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.017019 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.004822 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.003882 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.011307 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.016182 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.005304 |
|
|||
|
| 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.004259 |
|
|||
|
| 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005330 |
|
|||
|
| 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.006723 |
|
|||
|
| 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004629 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004629 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006055 |
|
|||
|
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.004602 |
|
|||
|
| 1 6 6 5 | 2 2 1 2 | 54 46 | (+) 12234 | -0.003752 |
|
|||
|
| 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005250 |
|
|||
|
| 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005250 |
|
|||
|
| 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.005771 |
|
|||
|
| 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.003709 |
|
|||
|
| 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004270 |
|
|||
|
| 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004270 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.004822 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.003882 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.011307 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.016182 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.005304 |
|
|||
|
| 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.004259 |
|
|||
|
| 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005330 |
|
|||
|
| 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004629 |
|
|||
|
| 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.006723 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004629 |
|
|||
|
| 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005250 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006055 |
|
|||
|
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.004602 |
|
|||
|
| 1 7 7 5 | 2 2 1 2 | 57 46 | (+) 16861 | -0.003752 |
|
|||
|
| 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005250 |
|
|||
|
| 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004270 |
|
|||
|
| 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.005771 |
|
|||
|
| 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.003709 |
|
|||
|
| 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004270 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.006682 |
|
|||
|
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.016379 |
|
|||
|
| 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.005889 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.010396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003626
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2535 % / 0.7074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.698906 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.698906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021134 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019606
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7647761289 20.8106170786
|
|||
|
2 0.8485700429 23.0907654665
|
|||
|
3 0.9566526252 26.0318421406
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.384994970794793
|
|||
|
@@ 6 2 -198.301201056810186
|
|||
|
@@ 6 3 -198.193118474484208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.970531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.038421 |
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.049272 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.048740 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.045405 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037727 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057841 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.041617 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196480
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.906558 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.314263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.082321 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.050382 |
|
|||
|
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.057820 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.080977 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048403 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4806 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.960792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.044773 |
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046816 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.058292 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.043932 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196449
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037520
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7451596637 20.2768259065
|
|||
|
2 0.7992628221 21.7490477376
|
|||
|
3 0.9463968933 25.7527694781
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.404611436022662
|
|||
|
@@ 6 2 -198.350508277588574
|
|||
|
@@ 6 3 -198.203374206437388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2920 % / 0.7558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.978564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024946 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024277 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.024958 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198949
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2350 % / 1.0616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7248
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.903511 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.373866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.033422 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038182 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025018 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.031859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2844 % / 0.8323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.977579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.023024 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026859 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.022580 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198880
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021134
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7647761289 20.8106170786
|
|||
|
2 0.8485700429 23.0907654665
|
|||
|
3 0.9566526252 26.0318421406
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.384994970794793
|
|||
|
@@ 7 2 -198.301201056810186
|
|||
|
@@ 7 3 -198.193118474484208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.970531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.038421 |
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.049272 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.048740 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.041617 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057841 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037727 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.045405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196480
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.906558 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.314263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.082321 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.050382 |
|
|||
|
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.057820 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.080977 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048403 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4806 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.960792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.044773 |
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046816 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.043932 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.058292 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196449
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037520
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7451596637 20.2768259065
|
|||
|
2 0.7992628221 21.7490477376
|
|||
|
3 0.9463968933 25.7527694781
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.404611436022634
|
|||
|
@@ 7 2 -198.350508277588546
|
|||
|
@@ 7 3 -198.203374206437388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2920 % / 0.7558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.978564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024946 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021447 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.024958 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024277 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198949
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2350 % / 1.0616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7248
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.903511 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.373866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.033422 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038182 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025018 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.031859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198699
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8833 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2844 % / 0.8323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.977579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.023024 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.022580 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026859 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198880
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021134
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8848607465 24.0782857459
|
|||
|
2 0.8856111654 24.0987056832
|
|||
|
3 1.3909962011 37.8509320627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.264910353191453
|
|||
|
@@ 8 2 -198.264159934282588
|
|||
|
@@ 8 3 -197.758774898615115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8103 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.693244 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.693245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.035771 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.035770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9430 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.693409 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.693409 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.035181 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | 0.035181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.7530 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.2470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | -0.288889 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.288889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.549157 |
|
|||
|
| 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.221673 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.224179 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.549157 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.224179 |
|
|||
|
| 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.221674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182480
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8631312048 23.4869948380
|
|||
|
2 0.8864886422 24.1225830404
|
|||
|
3 1.3902291574 37.8300597420
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.286639894892744
|
|||
|
@@ 8 2 -198.263282457522195
|
|||
|
@@ 8 3 -197.759541942310648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2535 % / 0.7074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.698906 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.698906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008900 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004167 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.004167 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008900 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005303 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005303 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017776 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017776 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005258 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004835 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005258 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004835 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004193 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004193 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013548 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.013548 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006240 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.007488 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.006240 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007488 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005957 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008152 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008152 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.005957 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.006618 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.006618 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.011938 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004429 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008249 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006111 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006714 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010438 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006111 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006714 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006813 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008249 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004133 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010438 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005089 |
|
|||
|
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.003965 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004133 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006780 |
|
|||
|
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003965 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006780 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005089 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004839 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004064 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013021 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015036 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.006111 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.004415 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005950 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005368 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005790 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005156 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005951 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006991 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005061 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004703 |
|
|||
|
| 6 8 1 6 | 2 2 3 1 | 16 53 | (-) 7680 | 0.003925 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005247 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006265 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004132 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005390 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.003932 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004041 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007197 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005308 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004839 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004064 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.013021 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015036 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.006111 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.004415 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005950 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005790 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005156 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005368 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.006991 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005061 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004703 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005951 |
|
|||
|
| 7 5 1 6 | 2 5 3 1 | 16 56 | (-) 12508 | 0.003925 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006265 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004132 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005390 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005247 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.003931 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004041 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005308 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006813 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011473 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.011938 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014078 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004429 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004421 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008778 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006180 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007105 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005576 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011473 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007188 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004297 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005094 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.013577 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004421 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008778 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006180 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007105 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005013 |
|
|||
|
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004001 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013577 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017264 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005576 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007188 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004297 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005013 |
|
|||
|
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004001 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014078 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017264 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9431 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2819 % / 0.7750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6754
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.700461 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.700460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008902 |
|
|||
|
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004220 |
|
|||
|
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004220 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.008902 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005245 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005245 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017922 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.017922 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005813 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005498 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.005813 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005498 |
|
|||
|
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004203 |
|
|||
|
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004203 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.013680 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.013680 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.006639 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008170 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.006639 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.008170 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006125 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.008501 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008501 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006125 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007130 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007130 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.012758 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005143 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008379 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.006637 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.006662 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.013236 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006637 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006662 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.006944 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008379 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.004750 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.013236 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005222 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004750 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.008035 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008035 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005222 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004724 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.013136 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015038 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006190 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005439 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.005879 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005439 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004940 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.007493 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005350 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004940 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005427 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.005631 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005427 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.008795 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.005919 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.008524 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.007785 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.004668 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.004906 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.004724 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.013136 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.015038 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006190 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005879 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005439 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005439 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007493 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005350 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004940 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004940 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.005631 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005427 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005427 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.005919 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.004906 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.007785 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006944 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011446 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.012758 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014323 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005143 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004290 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.008978 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006086 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007024 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005639 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011446 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007207 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004391 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005159 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.016647 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004290 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008978 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006086 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007024 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005112 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.016647 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017718 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.005639 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007207 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.004391 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005112 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.014323 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.017718 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198940
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.1302 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4672 % / 29.4026 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5323
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | 0.590325 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.590403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.319248 |
|
|||
|
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | 0.128321 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | 0.134341 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.319240 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | 0.134339 |
|
|||
|
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | 0.128317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109307
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.1497710997136039
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.1619549436339298
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.1616365296878257
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.1618567493578951
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.1618731821959614
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.1618659696356133
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.1618666051451498
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.1618664963203571
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.1618664455471048
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.1618664490201809
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.161866449020
|
|||
|
Final 2-norm of the CC vector function: 2.45097567D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6219987271
|
|||
|
|
|||
|
Total RSTAR energy: -199.1497710997
|
|||
|
|
|||
|
Total CC3 energy: -199.1618664490
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.171062
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0092905773 27.4641936785
|
|||
|
2 1.0307621322 28.0484644089
|
|||
|
3 1.0657442446 29.0003761100
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.152575871717374
|
|||
|
@@ 1 2 -198.131104316801157
|
|||
|
@@ 1 3 -198.096122204396124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.9652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.0348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.289008 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.289008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.483989 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.383906 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.483989 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.082378
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0485 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.7021 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.2979 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3985
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.256029 |
|
|||
|
| 5 5 | 2 2 | 69 | | -0.075300 |
|
|||
|
| 6 6 | 1 1 | 82 | | -0.170721 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.170721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.490482 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.384537 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.490482 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.384537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9530
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.655126 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.655126 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.154865 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.095005 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.154865 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.095005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9615
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189433
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064150
|
|||
|
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= 1.065744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012278 27.545495
|
|||
|
2 1.033621 28.126261
|
|||
|
3 1.066116 29.010494
|
|||
|
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= 1.066116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012269 27.545245
|
|||
|
2 1.033613 28.126037
|
|||
|
3 1.066115 29.010468
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.095751343761975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.8946 %
|
|||
|
|
|||
|
Double Excitation Contribution : 81.1054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4827
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.304904 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.304904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.476994 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.380275 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.476994 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.380275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.086936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180117
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.2702 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.7298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.258990 |
|
|||
|
| 5 5 | 2 2 | 69 | | -0.075937 |
|
|||
|
| 6 6 | 1 1 | 82 | | -0.175740 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.175740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.488035 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.383865 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.488035 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
Printed all single excitations greater than 0.075552
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8422 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.651821 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.651821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.163415 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.102412 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.163415 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.102412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188512
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066807
|
|||
|
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= 1.033613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.013153 27.569285
|
|||
|
2 1.034469 28.149323
|
|||
|
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= 1.034469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.013134 27.568772
|
|||
|
2 1.034450 28.148815
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.127416515053483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.5229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.4771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.309906 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.309906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.474740 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.379045 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.474740 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.379045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.088369
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1488 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.4458 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.5542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.259892 |
|
|||
|
| 5 5 | 2 2 | 69 | | -0.076138 |
|
|||
|
| 6 6 | 1 1 | 82 | | -0.177258 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.177258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.487278 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.383662 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487278 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.383662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184991
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.013134
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.013702 27.584223
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.013702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.013689 27.583887
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.148177230175378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.9261 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.0739 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4988
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.313071 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.313071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.473284 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.378260 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.473284 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.378260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178968
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.121301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9820808766 26.7237800596
|
|||
|
2 1.0306224207 28.0446626655
|
|||
|
3 1.1212570299 30.5109558378
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.179785572376630
|
|||
|
@@ 1 2 -198.131244028305190
|
|||
|
@@ 1 3 -198.040609419155743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2220 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3608 % / 0.4172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.219316 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.241670 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.241670 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.626546 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.626546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199220
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2585 % / 0.7705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8071
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.675269 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.675269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9556
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3231 % / 0.9115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.939478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.024175 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.024124 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.024124 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.029231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9409
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198762
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022222
|
|||
|
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= 1.121257
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.982081 26.723778
|
|||
|
2 1.030622 28.044660
|
|||
|
3 1.121257 30.510953
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.040609506179550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2220 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3608 % / 0.4172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.219316 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.241670 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.241670 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.626546 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.626546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199220
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2585 % / 0.7705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8071
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.675269 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.675269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9556
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3231 % / 0.9115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.939478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.024175 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.024124 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.024124 |
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.029231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9409
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198762
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022222
|
|||
|
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= 1.030622
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.981987 26.721223
|
|||
|
2 1.030538 28.042376
|
|||
|
|
|||
|
Converged root to diff. 0.000084 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.131328045370140
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3593 % / 0.4161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.219310 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.241611 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.241611 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.626580 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.626580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199223
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2576 % / 0.7677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.675304 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.675304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9556
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020251
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.981987
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.981941 26.719963
|
|||
|
|
|||
|
Converged root to diff. 0.000046 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.179925830107209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3586 % / 0.4156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.219307 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.241580 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.241580 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.626598 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.626598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199224
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017598
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.135575
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5026685896 13.6783081217
|
|||
|
2 0.8880414180 24.1648362204
|
|||
|
3 1.1344297343 30.8694033598
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.659197859426257
|
|||
|
@@ 2 2 -198.273825030989627
|
|||
|
@@ 2 3 -198.027436714699832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6522 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.922496 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.326259 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048741 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055822 |
|
|||
|
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.314771 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.910364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051685 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078123 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.062522 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.046221 |
|
|||
|
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045903 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055428 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1112 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.955322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.057797 |
|
|||
|
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060339 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.068355 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.103037 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.099431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052493
|
|||
|
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= 1.134430
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502668 13.678306
|
|||
|
2 0.888040 24.164803
|
|||
|
3 1.134428 30.869349
|
|||
|
|
|||
|
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 -198.027438724494147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6522 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.922497 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.326256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048741 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055822 |
|
|||
|
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.314765 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.910367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051685 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.078123 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.062522 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.046221 |
|
|||
|
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045903 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055428 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1112 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.955323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.057797 |
|
|||
|
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060339 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.068355 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.103037 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.099431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052493
|
|||
|
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= 0.888040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502727 13.679907
|
|||
|
2 0.887974 24.163008
|
|||
|
|
|||
|
Converged root to diff. 0.000066 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.273892204414068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6747 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.922818 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.325713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048515 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055623 |
|
|||
|
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196647
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.313912 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.911106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051196 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.077095 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061542 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.045668 |
|
|||
|
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.045341 |
|
|||
|
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055260 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.045247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044786
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.502727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502833 13.682791
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.502833
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502833 13.682791
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.659033120916462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.923239 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.325023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.048188 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055340 |
|
|||
|
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196678
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036303
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.101801
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4406640257 11.9910781099
|
|||
|
2 0.8632426660 23.4900278517
|
|||
|
3 1.1010803582 29.9619206737
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.721202423354271
|
|||
|
@@ 2 2 -198.298623782991967
|
|||
|
@@ 2 3 -198.060786090795119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2402 % / 0.7981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.916166 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.372430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022372 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027433 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4368 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3889 % / 1.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.360211 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.902229 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027028 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025995 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032543 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026183 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025534 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6196 % / 1.6340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5858
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.952006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036599 |
|
|||
|
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.037534 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.039687 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.051078 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.050132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030024
|
|||
|
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= 1.101080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440664 11.991064
|
|||
|
2 0.863241 23.489974
|
|||
|
3 1.101078 29.961849
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.060788717360623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2402 % / 0.7981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.916167 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.372427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022372 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027433 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4368 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3889 % / 1.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.360207 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.902231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027028 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025995 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032543 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026183 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025534 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6196 % / 1.6340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5858
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.952006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036599 |
|
|||
|
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.037534 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.039687 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.051078 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.050132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030024
|
|||
|
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= 0.863241
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440727 11.992799
|
|||
|
2 0.863131 23.486994
|
|||
|
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= 0.863131
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440727 11.992798
|
|||
|
2 0.863131 23.486987
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.298735523161810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2387 % / 0.7925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.916426 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.371903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022247 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027335 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198966
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3829 % / 1.1571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.359358 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.902745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.026623 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025558 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032065 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.025920 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198454
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024820
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440857 11.996333
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440857
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440857 11.996335
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.721009235206481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2365 % / 0.7836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.916809 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.371140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.022047 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027181 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.025800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198977
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020199
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.135575
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5026685896 13.6783081217
|
|||
|
2 0.8880414180 24.1648362204
|
|||
|
3 1.1344297343 30.8694033598
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.659197859426229
|
|||
|
@@ 3 2 -198.273825030989599
|
|||
|
@@ 3 3 -198.027436714699832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6522 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.922496 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.326259 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039489 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048741 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.314771 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.910364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045903 |
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.046221 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051685 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.062522 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078123 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055428 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1112 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.955322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060339 |
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.057797 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.103037 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.099431 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.068355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052493
|
|||
|
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= 1.134430
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502668 13.678306
|
|||
|
2 0.888040 24.164803
|
|||
|
3 1.134428 30.869349
|
|||
|
|
|||
|
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 -198.027438724494147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6522 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.922497 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.326256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039489 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048741 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.314765 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.910367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045903 |
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.046221 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051685 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.062522 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.078123 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055428 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1112 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.955323 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060339 |
|
|||
|
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.057797 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.103037 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.099431 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.068355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192988
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052493
|
|||
|
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= 0.888040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502727 13.679907
|
|||
|
2 0.887974 24.163008
|
|||
|
|
|||
|
Converged root to diff. 0.000066 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.273892204414068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6747 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.922818 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.325713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039412 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048515 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196647
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.313912 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.911106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.045341 |
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.045668 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051196 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061542 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.077095 |
|
|||
|
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055260 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.045247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044786
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.502727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502833 13.682791
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.502833
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.502833 13.682791
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.659033120916433
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4177
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.923239 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.325023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039305 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.048188 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196678
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036303
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.101801
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4406640257 11.9910781099
|
|||
|
2 0.8632426660 23.4900278517
|
|||
|
3 1.1010803582 29.9619206737
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.721202423354242
|
|||
|
@@ 3 2 -198.298623782991967
|
|||
|
@@ 3 3 -198.060786090795119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2402 % / 0.7981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.916166 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.372430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022372 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026184 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4368 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3889 % / 1.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.360211 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.902229 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026183 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032543 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027028 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025995 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025534 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6196 % / 1.6340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5858
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.952006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036599 |
|
|||
|
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.037534 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.051078 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.050132 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.039687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030024
|
|||
|
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= 1.101080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440664 11.991064
|
|||
|
2 0.863241 23.489974
|
|||
|
3 1.101078 29.961849
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.060788717360595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2402 % / 0.7981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.916167 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.372427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022372 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026184 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4368 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3889 % / 1.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.360207 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.902231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026183 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032543 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027028 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025995 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025534 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.9618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6196 % / 1.6340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5858
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.952006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036599 |
|
|||
|
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.037534 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.051078 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.050132 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.039687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030024
|
|||
|
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= 0.863241
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440727 11.992799
|
|||
|
2 0.863131 23.486994
|
|||
|
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= 0.863131
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440727 11.992798
|
|||
|
2 0.863131 23.486987
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.298735523161810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2387 % / 0.7925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.916426 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.371903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022247 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026038 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198966
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3829 % / 1.1571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.359358 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.902745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.025920 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032065 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.026623 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025558 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198454
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024820
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440857 11.996333
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440857
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440857 11.996335
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.721009235206481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2365 % / 0.7836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.916809 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.371140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.022047 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.025800 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198977
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020199
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.194241
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0086055074 27.4455519771
|
|||
|
2 1.0561628787 28.7396538807
|
|||
|
3 1.0656664541 28.9982593210
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.153260941659966
|
|||
|
@@ 4 2 -198.105703570317161
|
|||
|
@@ 4 3 -198.096199994962518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.0847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.9153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.233626 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.233626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.794435 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.314717 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.314717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066588
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4618 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.678431 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.678431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040508 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040508 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040508 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.3286 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.6714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.638947 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.638947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.298188 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.091007 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.091007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184747
|
|||
|
|
|||
|
Printed all double excitations greater than 0.076607
|
|||
|
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= 1.065666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012281 27.545578
|
|||
|
2 1.056042 28.736373
|
|||
|
3 1.066117 29.010506
|
|||
|
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= 1.066117
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012269 27.545243
|
|||
|
2 1.056043 28.736389
|
|||
|
3 1.066115 29.010466
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.095751421468321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.7899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.2101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3830
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.250857 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.250857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784898 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.312872 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.312872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4807 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.678524 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.678524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040323 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040323 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040323 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196449
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.7897 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.2103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.633017 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.633017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.317405 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.099459 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.099459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183073
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080524
|
|||
|
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= 1.056043
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.012545 27.552739
|
|||
|
2 1.056035 28.736177
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.105831351629234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5527 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.9313 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.0687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3854
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.252239 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.252239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784112 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.312714 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.312714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071920
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4820 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.678530 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.678530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040313 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.040313 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040313 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196450
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037513
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.012545
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.013714 27.584566
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.013714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.013683 27.583727
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.148183120461425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.5615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.4385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.258277 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.258277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.780648 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.311954 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.311954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.073652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185945
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.162699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9722573985 26.4564696215
|
|||
|
2 1.0306625773 28.0457553810
|
|||
|
3 1.0604582421 28.8565366640
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.189609050522506
|
|||
|
@@ 4 2 -198.131203871748710
|
|||
|
@@ 4 3 -198.101408206935190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4565 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.2801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4404 % / 84.2795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.274095 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.274095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.786152 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.303961 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.303961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078180
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2590 % / 0.7718 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7985
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.675254 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.675254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006117 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005719 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005711 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005526 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005206 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006117 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005526 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005206 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005711 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006583 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004694 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006255 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005719 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006255 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006583 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004694 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004131 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004425 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004097 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004097 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005900 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005900 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007499 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011433 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013848 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015359 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004139 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005958 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010251 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007365 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010112 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005477 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011433 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013848 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010767 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004088 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016198 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007499 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005958 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010251 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007365 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010112 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005421 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016198 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018701 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005477 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010767 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004088 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005421 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015359 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018701 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004139 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004404 |
|
|||
|
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004404 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004197 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004159 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004197 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007386 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012703 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007910 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004717 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009111 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006151 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004324 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008195 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004747 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004801 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006845 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004324 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008195 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004747 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012718 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013060 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014603 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017448 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009111 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006151 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012718 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013060 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014603 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017448 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006845 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004801 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012703 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007910 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007386 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004717 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007628 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198967
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004061
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8565 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6627 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3096 % / 2.0277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.681434 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.681434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.098331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197649
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030576
|
|||
|
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= 1.060458
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.975698 26.550087
|
|||
|
2 1.030565 28.043103
|
|||
|
3 1.060560 28.859318
|
|||
|
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= 1.060560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.975694 26.549996
|
|||
|
2 1.030565 28.043108
|
|||
|
3 1.060560 28.859319
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.101305963366855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.5403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4361 % / 83.0236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.285146 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.285146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.779143 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302602 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2579 % / 0.7686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.675294 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.675294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006112 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005688 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005706 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005511 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005200 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006112 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005511 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005200 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005706 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006569 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004690 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006251 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005688 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006251 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006569 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004690 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004125 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004420 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004093 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004093 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005892 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005892 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007494 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011377 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013798 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015298 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004141 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005931 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010216 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007343 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010084 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005468 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011377 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013798 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010749 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004070 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016146 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007494 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005931 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010216 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007343 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010084 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005417 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016146 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018636 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005468 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010749 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004070 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005417 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015298 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018636 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004141 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004399 |
|
|||
|
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004399 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004188 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004150 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004188 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007371 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012664 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007902 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004718 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009078 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006144 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004319 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008185 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004744 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004788 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006831 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004319 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008185 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004744 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012686 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013032 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014579 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017423 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009078 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006144 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012686 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013032 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014579 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017423 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006831 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004788 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012664 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007902 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007371 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004718 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007592 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198971
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5731 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3084 % / 2.1186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.681082 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.681082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.102021 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031157
|
|||
|
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= 1.030565
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.976669 26.576502
|
|||
|
2 1.030539 28.042403
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.131327066009646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.9233 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4348 % / 82.6418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4513
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.288423 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.288423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.777027 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.302168 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.302168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.082276
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9746 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2576 % / 0.7678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.675306 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.675306 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006111 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005679 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005704 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005507 |
|
|||
|
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005199 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006111 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005507 |
|
|||
|
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005199 |
|
|||
|
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005704 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006565 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004689 |
|
|||
|
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006249 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005679 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006249 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006565 |
|
|||
|
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004689 |
|
|||
|
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004123 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004419 |
|
|||
|
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.004092 |
|
|||
|
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.004092 |
|
|||
|
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005889 |
|
|||
|
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005889 |
|
|||
|
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007492 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011365 |
|
|||
|
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013787 |
|
|||
|
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004204 |
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015283 |
|
|||
|
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004141 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005924 |
|
|||
|
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010208 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007338 |
|
|||
|
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010078 |
|
|||
|
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005466 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011365 |
|
|||
|
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013787 |
|
|||
|
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004204 |
|
|||
|
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010744 |
|
|||
|
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004067 |
|
|||
|
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016134 |
|
|||
|
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007492 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005924 |
|
|||
|
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010208 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007338 |
|
|||
|
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010078 |
|
|||
|
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005415 |
|
|||
|
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016134 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018620 |
|
|||
|
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005466 |
|
|||
|
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010744 |
|
|||
|
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004067 |
|
|||
|
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005415 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015283 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018620 |
|
|||
|
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004141 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004398 |
|
|||
|
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004398 |
|
|||
|
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004187 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004148 |
|
|||
|
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004187 |
|
|||
|
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007367 |
|
|||
|
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012655 |
|
|||
|
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007899 |
|
|||
|
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004718 |
|
|||
|
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009069 |
|
|||
|
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006141 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004317 |
|
|||
|
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008182 |
|
|||
|
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.004743 |
|
|||
|
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004785 |
|
|||
|
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006827 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004317 |
|
|||
|
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008182 |
|
|||
|
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.004743 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.012678 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.013025 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014572 |
|
|||
|
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.017416 |
|
|||
|
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009069 |
|
|||
|
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006141 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.012678 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.013025 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014572 |
|
|||
|
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017416 |
|
|||
|
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006827 |
|
|||
|
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004785 |
|
|||
|
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012655 |
|
|||
|
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007899 |
|
|||
|
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007367 |
|
|||
|
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004718 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007581 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004050
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.976669
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.978380 26.623085
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.978380
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.978335 26.621861
|
|||
|
|
|||
|
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.183531019607926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.6198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4326 % / 81.9476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4625
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.294279 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.294279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.773204 |
|
|||
|
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.301330 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.301330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.083952
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181527
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.995482
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8840521449 24.0562825766
|
|||
|
2 0.8861449888 24.1132317558
|
|||
|
3 0.9935253584 27.0352002493
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.277814304117896
|
|||
|
@@ 5 2 -198.275721460226663
|
|||
|
@@ 5 3 -198.168341090636460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.480528 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.480528 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.664236 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.211833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040522 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040522 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057218 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044190 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1188 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.690658 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.690658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064734 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040668 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064734 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196080
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2241 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.469425 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.469425 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.690138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066881 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046232 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.046232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043708
|
|||
|
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= 0.993525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884050 24.056238
|
|||
|
2 0.886142 24.113159
|
|||
|
3 0.993523 27.035145
|
|||
|
|
|||
|
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 -198.168343129171404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.480540 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.480540 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.664218 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.211834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040522 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040522 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057216 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044191 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1188 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.690658 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.690658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064734 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040668 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064734 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196080
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2241 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.469420 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.469420 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.690145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066882 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046232 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.046232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043708
|
|||
|
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= 0.886142
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884009 24.055113
|
|||
|
2 0.886056 24.110801
|
|||
|
|
|||
|
Converged root to diff. 0.000087 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.275810806467263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0819 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.481224 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.481224 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.663426 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.211629 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040451 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040451 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057040 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044094 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1383 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9896
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.690731 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.690731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.064530 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.040564 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.064530 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.040564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039302
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.884009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884009 24.055100
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.277857768788579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.481229 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.481229 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.663420 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.211634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040451 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040451 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057038 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.044089 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.044089 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039587
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.863132
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7904634114 21.5096035917
|
|||
|
2 0.8307386710 22.6055491534
|
|||
|
3 0.8646129137 23.5273141887
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.371403037612851
|
|||
|
@@ 5 2 -198.331127778064570
|
|||
|
@@ 5 3 -198.297253535279907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1878 % / 0.6538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.899651 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.401926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006554 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008337 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006489 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003700 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006315 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006315 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005038 |
|
|||
|
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004484 |
|
|||
|
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004092 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008653 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005780 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005780 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015156 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013686 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006244 |
|
|||
|
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004729 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007055 |
|
|||
|
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 |
|
|||
|
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004180 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011328 |
|
|||
|
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004099 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011328 |
|
|||
|
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004099 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017974 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009770 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005249 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005249 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006741 |
|
|||
|
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006227 |
|
|||
|
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004280 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008326 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004797 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004637 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008990 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011435 |
|
|||
|
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004749 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004551 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005358 |
|
|||
|
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003675 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004797 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004637 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008990 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011435 |
|
|||
|
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004749 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004551 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005358 |
|
|||
|
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003675 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 |
|
|||
|
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011173 |
|
|||
|
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004940 |
|
|||
|
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005897 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003737 |
|
|||
|
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005897 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003737 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010940 |
|
|||
|
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005265 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010835 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014947 |
|
|||
|
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006792 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004498 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005265 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010835 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004498 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014947 |
|
|||
|
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006792 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008148 |
|
|||
|
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006991 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005078 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008050 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006179 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005635 |
|
|||
|
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004473 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005056 |
|
|||
|
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003740 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006450 |
|
|||
|
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003740 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006723 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008874 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005951 |
|
|||
|
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004249 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005874 |
|
|||
|
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005270 |
|
|||
|
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005270 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008148 |
|
|||
|
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006991 |
|
|||
|
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003740 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005078 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008050 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006179 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005635 |
|
|||
|
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004473 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005056 |
|
|||
|
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003740 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006450 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006723 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008874 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005951 |
|
|||
|
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004249 |
|
|||
|
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005270 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005874 |
|
|||
|
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3516 % / 0.6449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.686317 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.686317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009129 |
|
|||
|
| 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009129 |
|
|||
|
| 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005668 |
|
|||
|
| 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005668 |
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016125 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016125 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017036 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017036 |
|
|||
|
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 |
|
|||
|
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008339 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005839 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006596 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008339 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005839 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006596 |
|
|||
|
| 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004480 |
|
|||
|
| 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006150 |
|
|||
|
| 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007029 |
|
|||
|
| 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004480 |
|
|||
|
| 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006150 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004973 |
|
|||
|
| 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004973 |
|
|||
|
| 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004086 |
|
|||
|
| 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004747 |
|
|||
|
| 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006169 |
|
|||
|
| 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008622 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006961 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007473 |
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011621 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015468 |
|
|||
|
| 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004472 |
|
|||
|
| 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006013 |
|
|||
|
| 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008656 |
|
|||
|
| 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005657 |
|
|||
|
| 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007202 |
|
|||
|
| 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005550 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004760 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004641 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019669 |
|
|||
|
| 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004086 |
|
|||
|
| 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004747 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006169 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008622 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006961 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007473 |
|
|||
|
| 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018805 |
|
|||
|
| 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006303 |
|
|||
|
| 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007202 |
|
|||
|
| 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005550 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004472 |
|
|||
|
| 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006013 |
|
|||
|
| 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008656 |
|
|||
|
| 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005657 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004760 |
|
|||
|
| 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004641 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015468 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019669 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005113 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004142 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012936 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017718 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007349 |
|
|||
|
| 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005427 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004192 |
|
|||
|
| 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005628 |
|
|||
|
| 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007316 |
|
|||
|
| 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004933 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004933 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006898 |
|
|||
|
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005277 |
|
|||
|
| 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005558 |
|
|||
|
| 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005558 |
|
|||
|
| 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006892 |
|
|||
|
| 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004284 |
|
|||
|
| 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004654 |
|
|||
|
| 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004654 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004414 |
|
|||
|
| 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004301 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005113 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004142 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012936 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017718 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007349 |
|
|||
|
| 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005427 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004192 |
|
|||
|
| 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005628 |
|
|||
|
| 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004933 |
|
|||
|
| 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007316 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004933 |
|
|||
|
| 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005558 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006898 |
|
|||
|
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005277 |
|
|||
|
| 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005558 |
|
|||
|
| 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004654 |
|
|||
|
| 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006892 |
|
|||
|
| 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004284 |
|
|||
|
| 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004654 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004414 |
|
|||
|
| 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004301 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007029 |
|
|||
|
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018805 |
|
|||
|
| 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006303 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199001
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3094 % / 0.8651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.698043 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.698043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024052 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198822
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021675
|
|||
|
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= 0.864613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.790463 21.509605
|
|||
|
2 0.830742 22.605632
|
|||
|
3 0.864616 23.527402
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.297250325531763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1878 % / 0.6538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.899652 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.401926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006554 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008337 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006490 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003700 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006315 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006315 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005038 |
|
|||
|
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004484 |
|
|||
|
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004092 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008653 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005780 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005780 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015156 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013686 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006244 |
|
|||
|
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004729 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007055 |
|
|||
|
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 |
|
|||
|
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004180 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011328 |
|
|||
|
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004099 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011328 |
|
|||
|
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004099 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017974 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009770 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005249 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005249 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006741 |
|
|||
|
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006227 |
|
|||
|
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004280 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008326 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004797 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004637 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008990 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011435 |
|
|||
|
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004749 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004551 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005358 |
|
|||
|
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003675 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004797 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004637 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008990 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011435 |
|
|||
|
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004749 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004551 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005358 |
|
|||
|
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003675 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 |
|
|||
|
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011173 |
|
|||
|
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004940 |
|
|||
|
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005897 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003737 |
|
|||
|
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005897 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003737 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010940 |
|
|||
|
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005265 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010834 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014947 |
|
|||
|
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006791 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004498 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005265 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010834 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004498 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014947 |
|
|||
|
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006791 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008148 |
|
|||
|
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006991 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005078 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008050 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006179 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005635 |
|
|||
|
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004473 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005056 |
|
|||
|
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003740 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006450 |
|
|||
|
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003740 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006723 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008874 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005951 |
|
|||
|
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004249 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005874 |
|
|||
|
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005270 |
|
|||
|
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005270 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008148 |
|
|||
|
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006991 |
|
|||
|
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003740 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005078 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008050 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006179 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005635 |
|
|||
|
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004473 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005056 |
|
|||
|
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003740 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006450 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006723 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008874 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005951 |
|
|||
|
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004249 |
|
|||
|
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005270 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005874 |
|
|||
|
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3516 % / 0.6449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.686317 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.686317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009128 |
|
|||
|
| 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009128 |
|
|||
|
| 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005668 |
|
|||
|
| 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005668 |
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016125 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016125 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017036 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017036 |
|
|||
|
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 |
|
|||
|
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008339 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005839 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006596 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008339 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005839 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006596 |
|
|||
|
| 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004480 |
|
|||
|
| 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006150 |
|
|||
|
| 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007029 |
|
|||
|
| 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004480 |
|
|||
|
| 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006150 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004973 |
|
|||
|
| 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004973 |
|
|||
|
| 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004086 |
|
|||
|
| 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004747 |
|
|||
|
| 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006169 |
|
|||
|
| 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008622 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006961 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007473 |
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011621 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015468 |
|
|||
|
| 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004472 |
|
|||
|
| 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006013 |
|
|||
|
| 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008656 |
|
|||
|
| 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005657 |
|
|||
|
| 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007202 |
|
|||
|
| 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005550 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004760 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004641 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019669 |
|
|||
|
| 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004086 |
|
|||
|
| 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004747 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006169 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008622 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006961 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007473 |
|
|||
|
| 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018805 |
|
|||
|
| 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006303 |
|
|||
|
| 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007202 |
|
|||
|
| 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005550 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004472 |
|
|||
|
| 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006013 |
|
|||
|
| 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008656 |
|
|||
|
| 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005657 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004760 |
|
|||
|
| 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004641 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015468 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019669 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005113 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004142 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012936 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017718 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007349 |
|
|||
|
| 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005427 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004192 |
|
|||
|
| 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005628 |
|
|||
|
| 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007316 |
|
|||
|
| 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004933 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004933 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006898 |
|
|||
|
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005277 |
|
|||
|
| 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005558 |
|
|||
|
| 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005558 |
|
|||
|
| 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006892 |
|
|||
|
| 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004284 |
|
|||
|
| 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004654 |
|
|||
|
| 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004654 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004413 |
|
|||
|
| 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004301 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005113 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004142 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012936 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017718 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007349 |
|
|||
|
| 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005427 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004192 |
|
|||
|
| 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005628 |
|
|||
|
| 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004933 |
|
|||
|
| 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007316 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004933 |
|
|||
|
| 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005558 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006898 |
|
|||
|
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005277 |
|
|||
|
| 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005558 |
|
|||
|
| 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004654 |
|
|||
|
| 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006892 |
|
|||
|
| 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004284 |
|
|||
|
| 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004654 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004413 |
|
|||
|
| 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004301 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007029 |
|
|||
|
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018805 |
|
|||
|
| 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006303 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199001
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3094 % / 0.8651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.698043 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.698043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024052 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198822
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021675
|
|||
|
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= 0.830742
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.790482 21.510113
|
|||
|
2 0.830707 22.604699
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.331159003673605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1876 % / 0.6534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.899645 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.401906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006552 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008333 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006489 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003699 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006313 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006313 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005037 |
|
|||
|
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004483 |
|
|||
|
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004091 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008651 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006044 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005777 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005777 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015148 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013681 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006238 |
|
|||
|
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004727 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007054 |
|
|||
|
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 |
|
|||
|
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004179 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011325 |
|
|||
|
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004097 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011325 |
|
|||
|
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004097 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017970 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009767 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005247 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005247 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006739 |
|
|||
|
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006226 |
|
|||
|
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004279 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009578 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008323 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004789 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004635 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008985 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011427 |
|
|||
|
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004748 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004547 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005355 |
|
|||
|
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003674 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004789 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004635 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004564 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008985 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011427 |
|
|||
|
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004748 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004547 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005355 |
|
|||
|
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003674 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003790 |
|
|||
|
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011166 |
|
|||
|
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004935 |
|
|||
|
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005894 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003735 |
|
|||
|
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005894 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003735 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010936 |
|
|||
|
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004810 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005264 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010831 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014940 |
|
|||
|
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006789 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004499 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005264 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010831 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004499 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014940 |
|
|||
|
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006789 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008143 |
|
|||
|
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006988 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005073 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008046 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006172 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005632 |
|
|||
|
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004470 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005057 |
|
|||
|
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003738 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006449 |
|
|||
|
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003738 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006719 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008870 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005949 |
|
|||
|
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004248 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005871 |
|
|||
|
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005269 |
|
|||
|
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005269 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008143 |
|
|||
|
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006988 |
|
|||
|
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003738 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005073 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008046 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006172 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005632 |
|
|||
|
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004470 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005057 |
|
|||
|
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003738 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006449 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006719 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008870 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005949 |
|
|||
|
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004248 |
|
|||
|
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005269 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005871 |
|
|||
|
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0047 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3511 % / 0.6442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.686317 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.686317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1370 | -0.009125 |
|
|||
|
| 5 1 1 1 | 5 2 3 2 | 33 15 | (-) 1377 | -0.009125 |
|
|||
|
| 5 1 1 1 | 11 3 2 2 | 25 16 | (-) 1465 | 0.005667 |
|
|||
|
| 5 1 1 1 | 4 3 3 2 | 32 16 | (-) 1472 | 0.005667 |
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.016116 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.016116 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | -0.017028 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | -0.017028 |
|
|||
|
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | -0.004026 |
|
|||
|
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | -0.004026 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.008330 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.005831 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006592 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.008330 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.005831 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006592 |
|
|||
|
| 5 2 1 2 | 5 4 1 1 | 5 43 | (-) 4037 | -0.004473 |
|
|||
|
| 3 2 7 2 | 5 3 1 1 | 94 42 | (-) 4030 | -0.006142 |
|
|||
|
| 2 3 6 3 | 5 3 1 1 | 87 49 | (+) 4695 | -0.007026 |
|
|||
|
| 2 3 6 3 | 5 3 1 1 | 87 49 | (-) 4695 | -0.004473 |
|
|||
|
| 3 3 7 3 | 5 3 1 1 | 94 49 | (-) 4702 | -0.006142 |
|
|||
|
| 1 5 5 5 | 11 2 1 2 | 67 69 | (-) 6595 | -0.004968 |
|
|||
|
| 1 5 5 5 | 5 2 2 2 | 74 69 | (-) 6602 | -0.004968 |
|
|||
|
| 5 6 1 6 | 14 1 2 1 | 28 82 | (+) 7804 | -0.004083 |
|
|||
|
| 5 6 1 6 | 14 1 2 1 | 28 82 | (-) 7804 | 0.004745 |
|
|||
|
| 5 6 1 6 | 13 1 3 1 | 41 82 | (+) 7817 | -0.006163 |
|
|||
|
| 5 6 1 6 | 13 1 3 1 | 41 82 | (-) 7817 | 0.008614 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.006955 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007465 |
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 83 | (-) 7874 | 0.005390 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.011615 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.015451 |
|
|||
|
| 5 6 1 6 | 9 2 1 1 | 9 83 | (-) 7881 | 0.004343 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | (-) 7830 | 0.004467 |
|
|||
|
| 7 6 3 6 | 4 2 1 1 | 53 83 | (+) 7925 | 0.006011 |
|
|||
|
| 7 6 3 6 | 4 2 1 1 | 53 83 | (-) 7925 | 0.008652 |
|
|||
|
| 7 6 3 6 | 3 3 1 1 | 52 84 | (-) 8020 | -0.006934 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | 0.005654 |
|
|||
|
| 1 6 5 6 | 4 2 1 1 | 60 83 | (-) 7932 | 0.007199 |
|
|||
|
| 1 6 5 6 | 3 3 1 1 | 59 84 | (-) 8027 | -0.005549 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004755 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 84 82 | (-) 7860 | -0.004639 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019650 |
|
|||
|
| 5 7 1 7 | 7 1 2 1 | 21 89 | (+) 8469 | -0.004083 |
|
|||
|
| 5 7 1 7 | 7 1 2 1 | 21 89 | (-) 8469 | 0.004745 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 34 89 | (+) 8482 | -0.006163 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 34 89 | (-) 8482 | 0.008614 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.006955 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007465 |
|
|||
|
| 5 7 1 7 | 2 2 1 1 | 2 90 | (-) 8546 | 0.005390 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018783 |
|
|||
|
| 6 7 2 7 | 4 2 1 1 | 46 90 | (+) 8590 | 0.006300 |
|
|||
|
| 6 7 2 7 | 4 2 1 1 | 46 90 | (-) 8590 | 0.007199 |
|
|||
|
| 6 7 2 7 | 3 3 1 1 | 45 91 | (-) 8685 | -0.005549 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | (-) 8502 | 0.004467 |
|
|||
|
| 7 7 3 7 | 4 2 1 1 | 53 90 | (+) 8597 | 0.006011 |
|
|||
|
| 7 7 3 7 | 4 2 1 1 | 53 90 | (-) 8597 | 0.008652 |
|
|||
|
| 7 7 3 7 | 3 3 1 1 | 52 91 | (-) 8692 | -0.006934 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | 0.005654 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004755 |
|
|||
|
| 1 7 5 7 | 8 1 2 1 | 77 89 | (-) 8525 | -0.004639 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.015451 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 91 89 | (-) 8539 | 0.004343 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019650 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (+) 10556 | 0.005111 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 8 22 | (-) 10556 | -0.004140 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.012928 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.017710 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.007347 |
|
|||
|
| 2 1 5 2 | 7 2 2 1 | 52 23 | (-) 10668 | -0.005426 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | -0.004190 |
|
|||
|
| 6 6 1 5 | 2 2 3 2 | 16 46 | (-) 12196 | -0.005626 |
|
|||
|
| 5 6 2 5 | 1 2 1 2 | 22 46 | (+) 12202 | 0.007311 |
|
|||
|
| 5 6 2 5 | 3 2 1 2 | 24 46 | (-) 12204 | 0.004931 |
|
|||
|
| 5 6 2 5 | 14 2 1 2 | 35 46 | (-) 12215 | -0.004931 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (-) 12232 | 0.006895 |
|
|||
|
| 1 6 6 5 | 1 2 1 2 | 53 46 | (+) 12233 | 0.005270 |
|
|||
|
| 1 6 6 5 | 2 2 1 2 | 54 46 | (+) 12234 | -0.003991 |
|
|||
|
| 1 6 6 5 | 3 2 1 2 | 55 46 | (-) 12235 | -0.005557 |
|
|||
|
| 4 6 7 5 | 1 2 1 2 | 66 46 | (-) 12246 | -0.005557 |
|
|||
|
| 5 5 2 6 | 1 2 1 1 | 22 53 | (-) 12678 | 0.006888 |
|
|||
|
| 5 5 2 6 | 2 2 1 1 | 23 53 | (-) 12679 | 0.004281 |
|
|||
|
| 5 5 2 6 | 3 2 1 1 | 24 53 | (-) 12680 | -0.004652 |
|
|||
|
| 5 5 2 6 | 14 2 1 1 | 35 53 | (-) 12691 | 0.004652 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004411 |
|
|||
|
| 1 5 6 6 | 1 2 1 1 | 53 53 | (-) 12709 | 0.004299 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (+) 15384 | 0.005111 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 8 25 | (-) 15384 | -0.004140 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.012928 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.017710 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.007347 |
|
|||
|
| 4 1 6 3 | 3 2 1 1 | 55 26 | (-) 15499 | -0.005426 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | -0.004190 |
|
|||
|
| 7 7 1 5 | 2 2 3 2 | 16 46 | (-) 16820 | -0.005626 |
|
|||
|
| 8 7 2 5 | 1 2 1 2 | 22 46 | (-) 16826 | -0.004931 |
|
|||
|
| 5 7 3 5 | 1 2 1 2 | 25 46 | (+) 16829 | 0.007311 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 27 46 | (-) 16831 | -0.004931 |
|
|||
|
| 3 7 5 5 | 7 2 2 2 | 52 46 | (-) 16856 | -0.005557 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (-) 16859 | 0.006895 |
|
|||
|
| 1 7 7 5 | 1 2 1 2 | 56 46 | (+) 16860 | 0.005270 |
|
|||
|
| 1 7 7 5 | 2 2 1 2 | 57 46 | (+) 16861 | -0.003991 |
|
|||
|
| 1 7 7 5 | 3 2 1 2 | 58 46 | (-) 16862 | 0.005557 |
|
|||
|
| 8 5 2 7 | 1 2 1 1 | 22 56 | (-) 17506 | 0.004652 |
|
|||
|
| 5 5 3 7 | 1 2 1 1 | 25 56 | (-) 17509 | 0.006888 |
|
|||
|
| 5 5 3 7 | 2 2 1 1 | 26 56 | (-) 17510 | 0.004281 |
|
|||
|
| 5 5 3 7 | 3 2 1 1 | 27 56 | (-) 17511 | 0.004652 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004411 |
|
|||
|
| 1 5 7 7 | 1 2 1 1 | 56 56 | (-) 17540 | 0.004299 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 19066 | 0.007026 |
|
|||
|
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018783 |
|
|||
|
| 6 7 3 6 | 2 1 1 1 | 18 30 | (+) 19633 | -0.006300 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.011615 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003991
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.790482
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.790507 21.510783
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.371359682192463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1874 % / 0.6528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.899667 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.401866 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.006549 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.008328 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.006488 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003698 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006310 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006310 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.005035 |
|
|||
|
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | -0.004482 |
|
|||
|
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.004091 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.008650 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006043 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005774 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005774 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015136 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.013675 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.006233 |
|
|||
|
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | 0.004725 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.007052 |
|
|||
|
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005504 |
|
|||
|
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.004178 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.011317 |
|
|||
|
| 5 1 1 1 | 12 4 1 3 | 12 30 | (-) 2796 | 0.004096 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.011317 |
|
|||
|
| 5 1 1 1 | 5 4 2 3 | 19 30 | (-) 2803 | 0.004096 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017962 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.009762 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.005244 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.005244 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.006736 |
|
|||
|
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | -0.004220 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006226 |
|
|||
|
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | 0.004279 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009573 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.008321 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.004779 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004634 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008976 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.011417 |
|
|||
|
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.004747 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.004543 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.005351 |
|
|||
|
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003673 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004605 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004605 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.004779 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004634 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004563 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008976 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.011417 |
|
|||
|
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.004747 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.004543 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.005351 |
|
|||
|
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003673 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.003789 |
|
|||
|
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003700 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.011157 |
|
|||
|
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | -0.004931 |
|
|||
|
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005891 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003733 |
|
|||
|
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005891 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003733 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010930 |
|
|||
|
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.004809 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005259 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.003676 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010823 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014934 |
|
|||
|
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.006787 |
|
|||
|
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.004499 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005259 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.003676 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010823 |
|
|||
|
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.004499 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014934 |
|
|||
|
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.006787 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008136 |
|
|||
|
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.006984 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.005065 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008039 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006166 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005630 |
|
|||
|
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004468 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005053 |
|
|||
|
| 2 1 5 2 | 7 4 2 1 | 52 25 | (-) 10804 | 0.003736 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006445 |
|
|||
|
| 2 4 5 3 | 7 2 2 1 | 52 36 | (-) 11552 | 0.003736 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006712 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008866 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005946 |
|
|||
|
| 1 6 6 5 | 1 3 1 2 | 53 47 | (+) 12301 | 0.004246 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005866 |
|
|||
|
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.005265 |
|
|||
|
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.005265 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008136 |
|
|||
|
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.006984 |
|
|||
|
| 4 4 6 2 | 3 1 1 1 | 55 22 | (-) 15227 | 0.003736 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.005065 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008039 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006166 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005630 |
|
|||
|
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004468 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005053 |
|
|||
|
| 4 1 6 3 | 3 4 1 1 | 55 28 | (-) 15635 | -0.003736 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006445 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006712 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008866 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005946 |
|
|||
|
| 1 7 7 5 | 1 3 1 2 | 56 47 | (+) 16928 | 0.004246 |
|
|||
|
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.005265 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005866 |
|
|||
|
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.005265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003667
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.956653
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7658599375 20.8401090107
|
|||
|
2 0.8457708026 23.0145942642
|
|||
|
3 0.9575351085 26.0558557317
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.396006511507210
|
|||
|
@@ 6 2 -198.316095646379438
|
|||
|
@@ 6 3 -198.204331340529222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.966570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043941 |
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054120 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055251 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051559 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043842 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066272 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.049105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.896340 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.314764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.105388 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063381 |
|
|||
|
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062726 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095680 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060556 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.091461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192512
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.956210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.060225 |
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.051099 |
|
|||
|
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.042435 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066213 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051309 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.048730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042257
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.957535
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.765861 20.840149
|
|||
|
2 0.845771 23.014587
|
|||
|
3 0.957536 26.055890
|
|||
|
|
|||
|
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 -198.204330085803804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.966570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043941 |
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054120 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055251 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051559 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043842 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066272 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.049105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.896340 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.314764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.105388 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063381 |
|
|||
|
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062726 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095680 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060556 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.091461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192512
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.956210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.060225 |
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.051099 |
|
|||
|
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.042435 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066213 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051309 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.048730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042257
|
|||
|
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= 0.845771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.765747 20.837029
|
|||
|
2 0.845843 23.016560
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.316023417613309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7383
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.966705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043812 |
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054021 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.055055 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051370 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043650 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.066009 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.048864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6939 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.896611 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.314679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.104920 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063147 |
|
|||
|
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.062646 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095428 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.060184 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.090979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054059
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.765747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.765672 20.834986
|
|||
|
|
|||
|
Converged root to diff. 0.000075 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.396194764196878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7511 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2489 %
|
|||
|
|
|||
|
||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 6 | 1 1 | 53 | | 0.966782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.043726 |
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.053952 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.054920 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.051234 |
|
|||
|
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.043515 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.065836 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.048702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041226
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.946397
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7468872323 20.3238354406
|
|||
|
2 0.7976335924 21.7047141416
|
|||
|
3 0.9478823386 25.7931905020
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.414979216685083
|
|||
|
@@ 6 2 -198.364232856618941
|
|||
|
@@ 6 3 -198.213984110402265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3640 % / 0.9336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.976290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027440 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027716 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028822 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2818 % / 1.4109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.900391 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.377644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043680 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045373 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031526 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3540 % / 1.0544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.976452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.025812 |
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.025198 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030826 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026275 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023735
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.947882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746891 20.323951
|
|||
|
2 0.797635 21.704756
|
|||
|
3 0.947886 25.793297
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.213980205463201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3640 % / 0.9336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.976289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027440 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027716 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028822 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2818 % / 1.4109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.900391 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.377644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043681 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045373 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031526 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3540 % / 1.0544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.976453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.025812 |
|
|||
|
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.025198 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030826 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026275 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023735
|
|||
|
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= 0.797635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746714 20.319119
|
|||
|
2 0.797716 21.706966
|
|||
|
|
|||
|
Converged root to diff. -0.000081 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.364150116367568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7116 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3614 % / 0.9270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.976388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027371 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027577 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028658 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3206 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2801 % / 1.3993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6516
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.900548 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.377410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.043362 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045197 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.031262 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198314
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025918
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.746714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746661 20.317671
|
|||
|
|
|||
|
Converged root to diff. 0.000053 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.415205747375921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3606 % / 0.9251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.976407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.027350 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027539 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028618 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198710
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022678
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.956653
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7658599375 20.8401090107
|
|||
|
2 0.8457708026 23.0145942642
|
|||
|
3 0.9575351085 26.0558557317
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.396006511507181
|
|||
|
@@ 7 2 -198.316095646379438
|
|||
|
@@ 7 3 -198.204331340529194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.966570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043941 |
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054120 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055251 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.049105 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066272 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043842 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.896340 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.314764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.105388 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063381 |
|
|||
|
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062726 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095680 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060556 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.091461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192512
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.956210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.060225 |
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.051099 |
|
|||
|
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.042435 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051309 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066213 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.048730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042257
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.957535
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.765861 20.840149
|
|||
|
2 0.845771 23.014587
|
|||
|
3 0.957536 26.055890
|
|||
|
|
|||
|
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 -198.204330085803804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7253
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.966570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043941 |
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054120 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055251 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.049105 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066272 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043842 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195666
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.896340 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.314764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.105388 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063381 |
|
|||
|
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062726 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095680 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060556 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.091461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192512
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.956210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.060225 |
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.051099 |
|
|||
|
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.042435 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051309 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066213 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.048730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042257
|
|||
|
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= 0.845771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.765747 20.837029
|
|||
|
2 0.845843 23.016560
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.316023417613309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7383
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.966705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043812 |
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054021 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.055055 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.048864 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.066009 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043650 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6939 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.896611 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.314679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.104920 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063147 |
|
|||
|
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.062646 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095428 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.060184 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.090979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054059
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.765747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.765672 20.834986
|
|||
|
|
|||
|
Converged root to diff. 0.000075 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.396194764196878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7511 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2489 %
|
|||
|
|
|||
|
||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 7 | 1 1 | 56 | | 0.966782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.043726 |
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.053952 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.054920 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.048702 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.065836 |
|
|||
|
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.043515 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.051234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041226
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.946397
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7468872323 20.3238354406
|
|||
|
2 0.7976335924 21.7047141416
|
|||
|
3 0.9478823386 25.7931905020
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.414979216685083
|
|||
|
@@ 7 2 -198.364232856618941
|
|||
|
@@ 7 3 -198.213984110402265
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3640 % / 0.9336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.976290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027440 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025132 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028822 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2818 % / 1.4109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.900391 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.377644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043680 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045373 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031526 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3540 % / 1.0544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.976452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.025812 |
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.025198 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026275 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030826 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023735
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.947882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746891 20.323951
|
|||
|
2 0.797635 21.704756
|
|||
|
3 0.947886 25.793297
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.213980205463201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3640 % / 0.9336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.976289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027440 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025132 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028822 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2818 % / 1.4109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.900391 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.377644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043681 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045373 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031526 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5916 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3540 % / 1.0544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.976453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.025812 |
|
|||
|
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.025198 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026275 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030826 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023735
|
|||
|
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= 0.797635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746714 20.319119
|
|||
|
2 0.797716 21.706966
|
|||
|
|
|||
|
Converged root to diff. -0.000081 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.364150116367568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7116 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3614 % / 0.9270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.976388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027371 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024977 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028658 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3206 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2801 % / 1.3993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6516
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.900548 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.377410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.043362 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045197 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.031262 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198314
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025918
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.746714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746661 20.317671
|
|||
|
|
|||
|
Converged root to diff. 0.000053 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.415205747375893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3606 % / 0.9251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.976407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.027350 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024939 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028618 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198710
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022678
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.390996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8865537814 24.1243555671
|
|||
|
2 0.8873083854 24.1448893872
|
|||
|
3 1.2480292723 33.9606040335
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.275312667668942
|
|||
|
@@ 8 2 -198.274558063643298
|
|||
|
@@ 8 3 -197.913837176732926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.690348 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.690348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040938 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1759 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.690558 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.690558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040179 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.040179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196139
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8994 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.027138 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.027138 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.060398 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.060398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.602765 |
|
|||
|
| 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.235521 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.243415 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.602765 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.243415 |
|
|||
|
| 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.235521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199099
|
|||
|
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= 1.248029
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886390 24.119898
|
|||
|
2 0.887138 24.140265
|
|||
|
3 1.251408 34.052536
|
|||
|
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= 1.251408
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886395 24.120046
|
|||
|
2 0.887144 24.140424
|
|||
|
3 1.251331 34.050459
|
|||
|
|
|||
|
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.910535084728053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0688 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9434
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.690468 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.690468 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040704 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196029
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.690673 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.690673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039949 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.039949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196170
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.0505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9272 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.026655 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.026655 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.061736 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.061736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.602425 |
|
|||
|
| 1 4 6 2 | 4 1 1 1 | 56 22 | 5612 | -0.236410 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | 5679 | -0.243933 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.602425 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | 10504 | 0.243933 |
|
|||
|
| 4 1 6 2 | 1 4 1 1 | 53 25 | 10437 | 0.236410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019259
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199071
|
|||
|
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= 0.887144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886056 24.110814
|
|||
|
2 0.886794 24.130905
|
|||
|
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= 0.886794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886056 24.110802
|
|||
|
2 0.886794 24.130892
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.275072449057063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1381 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.690730 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.690730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040206 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2726 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.690921 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.690921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039446 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.039446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038613
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.886056
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886055 24.110776
|
|||
|
|
|||
|
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 -198.275811696840634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1381 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.690730 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.690730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040206 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.040206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039303
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.390229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8651897933 23.5430118796
|
|||
|
2 0.8882375529 24.1701733214
|
|||
|
3 1.2484731616 33.9726828748
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.296676655734188
|
|||
|
@@ 8 2 -198.273628896129139
|
|||
|
@@ 8 3 -197.913393287468438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7937 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3175 % / 0.8888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0496
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.697908 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.697908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009490 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009490 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005596 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005596 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019595 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019595 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006178 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005682 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006178 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005682 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015582 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015582 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007712 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008995 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007712 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008995 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006516 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008783 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008783 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006516 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007243 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007243 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014750 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004505 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008812 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006607 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007246 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012041 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006607 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007246 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007160 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008812 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004601 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012041 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005125 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004601 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007964 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007964 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005125 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005164 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015092 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016750 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008902 |
|
|||
|
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005261 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005974 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006290 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005722 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006509 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005523 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006300 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008064 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005920 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004989 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005699 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007718 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004911 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005895 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006428 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005665 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007839 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005737 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005164 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.015092 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016750 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008902 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005974 |
|
|||
|
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005261 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006290 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006509 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005523 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005722 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008064 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005920 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004989 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006300 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007718 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004911 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005895 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005699 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006428 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005665 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005737 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007160 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013436 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014750 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016507 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004505 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005313 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010213 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006832 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007894 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006047 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013436 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007687 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004948 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005155 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015668 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005313 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010213 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006832 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007894 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005281 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015668 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019932 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006047 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007687 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004948 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005281 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016507 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019932 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1702 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6442 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3731 % / 0.9827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5299
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.699278 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009476 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009475 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005528 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005528 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019821 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019821 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006759 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006412 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006759 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006412 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015806 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015806 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.008149 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009778 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.008148 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009778 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006690 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009116 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009116 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006690 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007786 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007786 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015804 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005236 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008969 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007199 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007187 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014948 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007199 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007187 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007308 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008969 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005270 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014947 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005275 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005270 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009432 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009432 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005275 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005026 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015254 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016804 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.006060 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006527 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005786 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006641 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005786 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005206 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008773 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006311 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005206 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005815 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007080 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005815 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.014368 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.010377 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011983 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010845 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006631 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006753 |
|
|||
|
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.005010 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005026 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015253 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016803 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.006060 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006527 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006641 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005786 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005786 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008773 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006311 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005206 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005206 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.007079 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005815 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005815 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.010378 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006753 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010845 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007308 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013415 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015804 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016869 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005236 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005243 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010477 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006737 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007823 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006077 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013415 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007686 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005075 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005227 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018931 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005243 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010477 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006737 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007822 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005382 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018931 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020466 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006077 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007686 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.005075 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005382 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016870 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020467 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005227 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198640
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3551 % / 97.3766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1523
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.044758 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.044730 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.095625 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.095650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.409477 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.440763 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.220575 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.409455 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.441091 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.220739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9186
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197719
|
|||
|
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= 1.248473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.865007 23.538034
|
|||
|
2 0.888074 24.165723
|
|||
|
3 1.211616 32.969744
|
|||
|
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= 1.211616
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.864964 23.536880
|
|||
|
2 0.888034 24.164637
|
|||
|
3 1.213093 33.009951
|
|||
|
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= 1.213093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.864968 23.536987
|
|||
|
2 0.888038 24.164749
|
|||
|
3 1.213035 33.008357
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.948831629593428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3145 % / 0.8804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.697961 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.697958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009469 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009469 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005590 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005590 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019535 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019535 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006145 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005652 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006145 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005652 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015505 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015506 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007646 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008930 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007646 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008930 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006485 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008749 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008749 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006485 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007211 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007211 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014593 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004507 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008791 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006588 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007226 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011958 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006587 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007226 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007149 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008791 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004584 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011958 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005126 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004584 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007895 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007895 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005126 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005152 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004381 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015010 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016689 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008810 |
|
|||
|
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005217 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005928 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006279 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005710 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006473 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005511 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006290 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008024 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005877 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004981 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005684 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007655 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004876 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005878 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006298 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005599 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007820 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005724 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005152 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004381 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.015010 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016689 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008811 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005928 |
|
|||
|
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005218 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006279 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006473 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005511 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005710 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008024 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005877 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004981 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006290 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007655 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004876 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005878 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005684 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006298 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005599 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005724 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007149 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013329 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014593 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016381 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004507 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005260 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010141 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006796 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007852 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006026 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013329 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007672 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004912 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005157 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015558 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005260 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010141 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006796 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007852 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005272 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015558 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019796 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006026 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007672 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004912 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005272 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016381 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019796 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198801
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6595 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3683 % / 0.9722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.699345 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009455 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009455 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005524 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005524 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019755 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019755 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006728 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006382 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006728 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006381 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015723 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015723 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.008082 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009710 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.008083 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009710 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006660 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009083 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009083 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006660 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007752 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007752 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015630 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005238 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008946 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007177 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007167 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014856 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007177 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007167 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007297 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008946 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005252 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014856 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005276 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005252 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009354 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009354 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005276 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005014 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015166 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016740 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.005938 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006517 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005775 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006604 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005775 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005198 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008722 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006262 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005198 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005805 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007009 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005805 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.014013 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.010124 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011809 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010715 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006526 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006676 |
|
|||
|
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.004955 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005014 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015166 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016740 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.005937 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006517 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006604 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005775 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005775 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008722 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006262 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005198 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005198 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.007009 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005805 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005805 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.010124 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006675 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010715 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007297 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013307 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015630 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016733 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005238 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005186 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010399 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006702 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007781 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006057 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013307 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007671 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005038 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005229 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018809 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005185 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010399 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006702 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007781 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005374 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018809 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020320 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006057 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007671 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.005038 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005374 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016733 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020320 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005229 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198655
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004631
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0987 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 29.6435 % / 70.2577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0314
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.018910 |
|
|||
|
| 2 7 | 2 1 | 38 | | -0.009967 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.018910 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.009967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.466820 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.509256 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.243803 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.262048 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.509256 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.262048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
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= 0.888038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.864638 23.527990
|
|||
|
2 0.887742 24.156681
|
|||
|
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= 0.887742
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.864637 23.527972
|
|||
|
2 0.887741 24.156662
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.274125426514189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3097 % / 0.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.698035 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.698035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009440 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009440 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005583 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005583 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019431 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019431 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006091 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005602 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006091 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005602 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015370 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015370 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007535 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008818 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007535 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008818 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006443 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008703 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008703 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006443 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007165 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007165 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014325 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004509 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008760 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006559 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007196 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011820 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006559 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007196 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007134 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008760 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004560 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011820 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005127 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004560 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007779 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007779 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005127 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005135 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004364 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.014869 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016588 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008641 |
|
|||
|
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005137 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005841 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006262 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005693 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006420 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005493 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006274 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007945 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005805 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004966 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005659 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007528 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004813 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005852 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006066 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005472 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007789 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005705 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005135 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004364 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.014869 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016588 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008641 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005841 |
|
|||
|
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005137 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006262 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006420 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005493 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005693 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007945 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005805 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004966 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006274 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007528 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004813 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005852 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005659 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006066 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005472 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005705 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007134 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013162 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014325 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016159 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004509 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005172 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010017 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006747 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007791 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005992 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013162 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007641 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004857 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005161 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015381 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005172 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010017 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006747 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007791 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005257 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015381 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019554 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005992 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007641 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004857 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005257 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016159 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019554 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198821
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3607 % / 0.9550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.699441 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.699441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009426 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.009426 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005517 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005517 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019645 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.019645 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006673 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006329 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006673 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.006329 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015581 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.015581 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007969 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009592 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.007969 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.009592 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006617 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009037 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009037 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.006617 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007701 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007701 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015345 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005242 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008913 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007145 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007138 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.014707 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007145 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007138 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007280 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008913 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005225 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.014707 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005277 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005225 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.009232 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.009232 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005277 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005000 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.015020 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016634 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.005705 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.006501 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005757 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006547 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005757 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.005184 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.008631 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006184 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005184 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005789 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006887 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005789 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.013480 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.009719 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.011541 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.010489 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.006348 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006511 |
|
|||
|
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | -0.004865 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.005000 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.015020 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.016634 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.005705 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006501 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006547 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005757 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005757 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008631 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006184 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005184 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005184 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.006887 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.005789 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005789 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.009719 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006511 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.010489 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007280 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013138 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015345 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016508 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005242 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005093 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010270 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006651 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007718 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006025 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.013138 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007642 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004980 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005233 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.018614 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005093 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010270 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006651 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007718 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005358 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.018614 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020073 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.006025 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007642 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.004980 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005358 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016508 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020073 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004588
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.864637
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.864616 23.527389
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.297250803453466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8252 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3094 % / 0.8654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.698041 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.698041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009437 |
|
|||
|
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009437 |
|
|||
|
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.005582 |
|
|||
|
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.005582 |
|
|||
|
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019425 |
|
|||
|
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019425 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006087 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005599 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006087 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005599 |
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.015364 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.015364 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007530 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008813 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007530 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008813 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006438 |
|
|||
|
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008698 |
|
|||
|
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008698 |
|
|||
|
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006438 |
|
|||
|
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007160 |
|
|||
|
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007160 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014313 |
|
|||
|
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004509 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008757 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006557 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007194 |
|
|||
|
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011812 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006557 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007194 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007132 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008757 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004559 |
|
|||
|
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011812 |
|
|||
|
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005128 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004559 |
|
|||
|
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007773 |
|
|||
|
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007773 |
|
|||
|
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005128 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005134 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004363 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.014862 |
|
|||
|
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016583 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.008633 |
|
|||
|
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005134 |
|
|||
|
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005838 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006262 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005692 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006415 |
|
|||
|
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005492 |
|
|||
|
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006273 |
|
|||
|
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007944 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005800 |
|
|||
|
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004966 |
|
|||
|
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005657 |
|
|||
|
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007527 |
|
|||
|
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004811 |
|
|||
|
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005849 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.006059 |
|
|||
|
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005467 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007786 |
|
|||
|
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005703 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005134 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004363 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.014862 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016583 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.008633 |
|
|||
|
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005838 |
|
|||
|
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005134 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006262 |
|
|||
|
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006415 |
|
|||
|
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005492 |
|
|||
|
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005692 |
|
|||
|
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007944 |
|
|||
|
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005800 |
|
|||
|
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004966 |
|
|||
|
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006273 |
|
|||
|
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007527 |
|
|||
|
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004811 |
|
|||
|
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005849 |
|
|||
|
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005657 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006059 |
|
|||
|
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005467 |
|
|||
|
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005703 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007132 |
|
|||
|
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013150 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014313 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016150 |
|
|||
|
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004509 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005167 |
|
|||
|
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010011 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006741 |
|
|||
|
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007785 |
|
|||
|
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005989 |
|
|||
|
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013150 |
|
|||
|
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007640 |
|
|||
|
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004853 |
|
|||
|
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005162 |
|
|||
|
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015369 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005167 |
|
|||
|
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010011 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006741 |
|
|||
|
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007785 |
|
|||
|
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005256 |
|
|||
|
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015369 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019546 |
|
|||
|
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005989 |
|
|||
|
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007640 |
|
|||
|
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004853 |
|
|||
|
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005256 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.016150 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019546 |
|
|||
|
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198822
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004336
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6219987271
|
|||
|
Total MP2 energy: -199.1435299566
|
|||
|
Total CC2 energy: -199.1464496707
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0563139 | 28.74376 | 231834.105 | 97.34 |
|
|||
|
| ^1Ag | 2 | 1.1252437 | 30.61944 | 246962.453 | 96.35 |
|
|||
|
| ^1Ag | 3 | 1.1682559 | 31.78986 | 256402.520 | 96.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9803678 | 26.67716 | 215165.850 | 99.33 |
|
|||
|
| ^3Ag | 2 | 1.0277938 | 27.96769 | 225574.656 | 99.11 |
|
|||
|
| ^3Ag | 3 | 1.1216013 | 30.52033 | 246163.040 | 99.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5023769 | 13.67037 | 110258.984 | 97.48 |
|
|||
|
| ^1B3u | 2 | 0.8856737 | 24.10041 | 194382.909 | 96.46 |
|
|||
|
| ^1B3u | 3 | 1.1318214 | 30.79843 | 248406.082 | 95.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4421195 | 12.03068 | 97034.022 | 99.18 |
|
|||
|
| ^3B3u | 2 | 0.8614141 | 23.44027 | 189058.539 | 98.82 |
|
|||
|
| ^3B3u | 3 | 1.0994969 | 29.91883 | 241311.685 | 98.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5023769 | 13.67037 | 110258.984 | 97.48 |
|
|||
|
| ^1B2u | 2 | 0.8856737 | 24.10041 | 194382.909 | 96.46 |
|
|||
|
| ^1B2u | 3 | 1.1318214 | 30.79843 | 248406.082 | 95.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4421195 | 12.03068 | 97034.022 | 99.18 |
|
|||
|
| ^3B2u | 2 | 0.8614141 | 23.44027 | 189058.539 | 98.82 |
|
|||
|
| ^3B2u | 3 | 1.0994969 | 29.91883 | 241311.685 | 98.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0526959 | 28.64531 | 231040.034 | 97.21 |
|
|||
|
| ^1B1g | 2 | 1.0563141 | 28.74377 | 231834.152 | 97.00 |
|
|||
|
| ^1B1g | 3 | 1.2441579 | 33.85526 | 273061.092 | 95.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0277935 | 27.96768 | 225574.604 | 99.11 |
|
|||
|
| ^3B1g | 2 | 1.0537256 | 28.67333 | 231266.029 | 98.96 |
|
|||
|
| ^3B1g | 3 | 1.2319560 | 33.52323 | 270383.083 | 98.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8797997 | 23.94057 | 193093.720 | 96.98 |
|
|||
|
| ^1B1u | 2 | 0.8827277 | 24.02024 | 193736.344 | 97.04 |
|
|||
|
| ^1B1u | 3 | 0.9911322 | 26.97008 | 217528.366 | 96.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7967762 | 21.68138 | 174872.165 | 99.36 |
|
|||
|
| ^3B1u | 2 | 0.8281528 | 22.53518 | 181758.531 | 99.16 |
|
|||
|
| ^3B1u | 3 | 0.8613041 | 23.43728 | 189034.401 | 99.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7615710 | 20.72340 | 167145.515 | 96.76 |
|
|||
|
| ^1B2g | 2 | 0.8556286 | 23.28284 | 187788.777 | 96.36 |
|
|||
|
| ^1B2g | 3 | 0.9544181 | 25.97104 | 209470.567 | 96.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.7425428 | 20.20562 | 162969.304 | 98.93 |
|
|||
|
| ^3B2g | 2 | 0.8031845 | 21.85576 | 176278.623 | 98.93 |
|
|||
|
| ^3B2g | 3 | 0.9454104 | 25.72593 | 207493.599 | 98.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7615710 | 20.72340 | 167145.515 | 96.76 |
|
|||
|
| ^1B3g | 2 | 0.8556286 | 23.28284 | 187788.777 | 96.36 |
|
|||
|
| ^1B3g | 3 | 0.9544181 | 25.97104 | 209470.567 | 96.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.7425428 | 20.20562 | 162969.304 | 98.93 |
|
|||
|
| ^3B3g | 2 | 0.8031845 | 21.85576 | 176278.623 | 98.93 |
|
|||
|
| ^3B3g | 3 | 0.9454104 | 25.72593 | 207493.599 | 98.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8827275 | 24.02024 | 193736.290 | 97.04 |
|
|||
|
| ^1Au | 2 | 0.8835504 | 24.04263 | 193916.888 | 97.16 |
|
|||
|
| ^1Au | 3 | 1.4173413 | 38.56782 | 311070.453 | 95.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8613053 | 23.43731 | 189034.672 | 99.02 |
|
|||
|
| ^3Au | 2 | 0.8846532 | 24.07264 | 194158.934 | 98.92 |
|
|||
|
| ^3Au | 3 | 1.4043202 | 38.21350 | 308212.648 | 98.32 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.0901357564
|
|||
|
2 ^1Ag -198.0212059275
|
|||
|
3 ^1Ag -197.9781938173
|
|||
|
1 ^3Ag -198.1660819154
|
|||
|
2 ^3Ag -198.1186559036
|
|||
|
3 ^3Ag -198.0248483229
|
|||
|
1 ^1B3u -198.6440727720
|
|||
|
2 ^1B3u -198.2607759628
|
|||
|
3 ^1B3u -198.0146282700
|
|||
|
1 ^3B3u -198.7043301325
|
|||
|
2 ^3B3u -198.2850355771
|
|||
|
3 ^3B3u -198.0469527247
|
|||
|
1 ^1B2u -198.6440727720
|
|||
|
2 ^1B2u -198.2607759628
|
|||
|
3 ^1B2u -198.0146282700
|
|||
|
1 ^3B2u -198.7043301325
|
|||
|
2 ^3B2u -198.2850355771
|
|||
|
3 ^3B2u -198.0469527247
|
|||
|
1 ^1B1g -198.0937538070
|
|||
|
2 ^1B1g -198.0901355413
|
|||
|
3 ^1B1g -197.9022917795
|
|||
|
1 ^3B1g -198.1186561403
|
|||
|
2 ^3B1g -198.0927241001
|
|||
|
3 ^3B1g -197.9144936870
|
|||
|
1 ^1B1u -198.2666499407
|
|||
|
2 ^1B1u -198.2637219296
|
|||
|
3 ^1B1u -198.1553174972
|
|||
|
1 ^3B1u -198.3496734526
|
|||
|
2 ^3B1u -198.3182968590
|
|||
|
3 ^3B1u -198.2851455578
|
|||
|
1 ^1B2g -198.3848786620
|
|||
|
2 ^1B2g -198.2908210375
|
|||
|
3 ^1B2g -198.1920315321
|
|||
|
1 ^3B2g -198.4039068810
|
|||
|
2 ^3B2g -198.3432651588
|
|||
|
3 ^3B2g -198.2010392619
|
|||
|
1 ^1B3g -198.3848786620
|
|||
|
2 ^1B3g -198.2908210375
|
|||
|
3 ^1B3g -198.1920315321
|
|||
|
1 ^3B3g -198.4039068810
|
|||
|
2 ^3B3g -198.3432651588
|
|||
|
3 ^3B3g -198.2010392619
|
|||
|
1 ^1Au -198.2637221741
|
|||
|
2 ^1Au -198.2628993115
|
|||
|
3 ^1Au -197.7291083850
|
|||
|
1 ^3Au -198.2851443243
|
|||
|
2 ^3Au -198.2617964686
|
|||
|
3 ^3Au -197.7421295029
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6219987271
|
|||
|
Total RSTAR energy: -199.1464496707
|
|||
|
Total CCSD energy: -199.1497710997
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0555820 | 28.72385 | 231673.471 | 96.08 |
|
|||
|
| ^1Ag | 2 | 1.1225180 | 30.54527 | 246364.223 | 90.24 |
|
|||
|
| ^1Ag | 3 | 1.1710619 | 31.86622 | 257018.374 | 95.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9796658 | 26.65806 | 215011.793 | 99.34 |
|
|||
|
| ^3Ag | 2 | 1.0289239 | 27.99844 | 225822.702 | 99.14 |
|
|||
|
| ^3Ag | 3 | 1.1213012 | 30.51216 | 246097.172 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5027885 | 13.68157 | 110349.322 | 97.12 |
|
|||
|
| ^1B3u | 2 | 0.8887186 | 24.18326 | 195051.180 | 96.05 |
|
|||
|
| ^1B3u | 3 | 1.1355746 | 30.90056 | 249229.812 | 94.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4405710 | 11.98855 | 96694.165 | 99.11 |
|
|||
|
| ^3B3u | 2 | 0.8634026 | 23.49438 | 189494.959 | 98.80 |
|
|||
|
| ^3B3u | 3 | 1.1018009 | 29.98153 | 241817.334 | 98.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5027885 | 13.68157 | 110349.322 | 97.12 |
|
|||
|
| ^1B2u | 2 | 0.8887186 | 24.18326 | 195051.180 | 96.05 |
|
|||
|
| ^1B2u | 3 | 1.1355746 | 30.90056 | 249229.812 | 94.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4405710 | 11.98855 | 96694.165 | 99.11 |
|
|||
|
| ^3B2u | 2 | 0.8634026 | 23.49438 | 189494.959 | 98.80 |
|
|||
|
| ^3B2u | 3 | 1.1018009 | 29.98153 | 241817.334 | 98.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0546413 | 28.69825 | 231467.005 | 97.05 |
|
|||
|
| ^1B1g | 2 | 1.0555824 | 28.72386 | 231673.559 | 95.24 |
|
|||
|
| ^1B1g | 3 | 1.1942413 | 32.49696 | 262105.670 | 3.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0289229 | 27.99842 | 225822.468 | 99.14 |
|
|||
|
| ^3B1g | 2 | 1.0520044 | 28.62649 | 230888.267 | 98.36 |
|
|||
|
| ^3B1g | 3 | 1.1626987 | 31.63864 | 255182.857 | 14.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8829065 | 24.02511 | 193775.588 | 96.70 |
|
|||
|
| ^1B1u | 2 | 0.8848609 | 24.07829 | 194204.524 | 96.81 |
|
|||
|
| ^1B1u | 3 | 0.9954818 | 27.08844 | 218483.000 | 96.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7903838 | 21.50744 | 173469.195 | 99.26 |
|
|||
|
| ^3B1u | 2 | 0.8286615 | 22.54903 | 181870.167 | 99.18 |
|
|||
|
| ^3B1u | 3 | 0.8631317 | 23.48701 | 189435.515 | 99.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7647761 | 20.81062 | 167848.957 | 96.51 |
|
|||
|
| ^1B2g | 2 | 0.8485700 | 23.09077 | 186239.596 | 94.49 |
|
|||
|
| ^1B2g | 3 | 0.9566526 | 26.03184 | 209960.980 | 96.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.7451597 | 20.27683 | 163543.641 | 98.95 |
|
|||
|
| ^3B2g | 2 | 0.7992628 | 21.74905 | 175417.912 | 98.70 |
|
|||
|
| ^3B2g | 3 | 0.9463969 | 25.75277 | 207710.107 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7647761 | 20.81062 | 167848.957 | 96.51 |
|
|||
|
| ^1B3g | 2 | 0.8485700 | 23.09077 | 186239.596 | 94.49 |
|
|||
|
| ^1B3g | 3 | 0.9566526 | 26.03184 | 209960.980 | 96.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.7451597 | 20.27683 | 163543.641 | 98.95 |
|
|||
|
| ^3B3g | 2 | 0.7992628 | 21.74905 | 175417.912 | 98.70 |
|
|||
|
| ^3B3g | 3 | 0.9463969 | 25.75277 | 207710.107 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8848607 | 24.07829 | 194204.484 | 96.81 |
|
|||
|
| ^1Au | 2 | 0.8856112 | 24.09871 | 194369.182 | 96.94 |
|
|||
|
| ^1Au | 3 | 1.3909962 | 37.85093 | 305288.376 | 16.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8631312 | 23.48699 | 189435.401 | 99.04 |
|
|||
|
| ^3Au | 2 | 0.8864886 | 24.12258 | 194561.766 | 98.94 |
|
|||
|
| ^3Au | 3 | 1.3902292 | 37.83006 | 305120.029 | 70.13 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.0941890872
|
|||
|
2 ^1Ag -198.0272530941
|
|||
|
3 ^1Ag -197.9787092099
|
|||
|
1 ^3Ag -198.1701052774
|
|||
|
2 ^3Ag -198.1208471517
|
|||
|
3 ^3Ag -198.0284698701
|
|||
|
1 ^1B3u -198.6469825891
|
|||
|
2 ^1B3u -198.2610525239
|
|||
|
3 ^1B3u -198.0141965089
|
|||
|
1 ^3B3u -198.7092000635
|
|||
|
2 ^3B3u -198.2863685294
|
|||
|
3 ^3B3u -198.0479702436
|
|||
|
1 ^1B2u -198.6469825891
|
|||
|
2 ^1B2u -198.2610525239
|
|||
|
3 ^1B2u -198.0141965089
|
|||
|
1 ^3B2u -198.7092000635
|
|||
|
2 ^3B2u -198.2863685294
|
|||
|
3 ^3B2u -198.0479702436
|
|||
|
1 ^1B1g -198.0951298153
|
|||
|
2 ^1B1g -198.0941886838
|
|||
|
3 ^1B1g -197.9555297847
|
|||
|
1 ^3B1g -198.1208482179
|
|||
|
2 ^3B1g -198.0977667374
|
|||
|
3 ^3B1g -197.9870724408
|
|||
|
1 ^1B1u -198.2668645500
|
|||
|
2 ^1B1u -198.2649101727
|
|||
|
3 ^1B1u -198.1542892943
|
|||
|
1 ^3B1u -198.3593872832
|
|||
|
2 ^3B1u -198.3211096383
|
|||
|
3 ^3B1u -198.2866393781
|
|||
|
1 ^1B2g -198.3849949708
|
|||
|
2 ^1B2g -198.3012010568
|
|||
|
3 ^1B2g -198.1931184745
|
|||
|
1 ^3B2g -198.4046114360
|
|||
|
2 ^3B2g -198.3505082776
|
|||
|
3 ^3B2g -198.2033742064
|
|||
|
1 ^1B3g -198.3849949708
|
|||
|
2 ^1B3g -198.3012010568
|
|||
|
3 ^1B3g -198.1931184745
|
|||
|
1 ^3B3g -198.4046114360
|
|||
|
2 ^3B3g -198.3505082776
|
|||
|
3 ^3B3g -198.2033742064
|
|||
|
1 ^1Au -198.2649103532
|
|||
|
2 ^1Au -198.2641599343
|
|||
|
3 ^1Au -197.7587748986
|
|||
|
1 ^3Au -198.2866398949
|
|||
|
2 ^3Au -198.2632824575
|
|||
|
3 ^3Au -197.7595419423
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6219987271
|
|||
|
Total RSTAR energy: -199.1497710997
|
|||
|
Total CC3 energy: -199.1618664490
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0136892 | 27.58389 | 222479.066 | 19.93 |
|
|||
|
| ^1Ag | 2 | 1.0344499 | 28.14881 | 227035.516 | 14.45 |
|
|||
|
| ^1Ag | 3 | 1.0661151 | 29.01047 | 233985.218 | 88.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9819406 | 26.71996 | 215511.053 | 99.23 |
|
|||
|
| ^3Ag | 2 | 1.0305384 | 28.04238 | 226177.034 | 98.97 |
|
|||
|
| ^3Ag | 3 | 1.1212569 | 30.51095 | 246087.452 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5028333 | 13.68279 | 110359.158 | 96.71 |
|
|||
|
| ^1B3u | 2 | 0.8879742 | 24.16301 | 194887.818 | 94.99 |
|
|||
|
| ^1B3u | 3 | 1.1344277 | 30.86935 | 248978.104 | 93.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4408572 | 11.99634 | 96756.974 | 98.98 |
|
|||
|
| ^3B3u | 2 | 0.8631309 | 23.48699 | 189435.340 | 98.46 |
|
|||
|
| ^3B3u | 3 | 1.1010777 | 29.96185 | 241658.627 | 97.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5028333 | 13.68279 | 110359.158 | 96.71 |
|
|||
|
| ^1B2u | 2 | 0.8879742 | 24.16301 | 194887.818 | 94.99 |
|
|||
|
| ^1B2u | 3 | 1.1344277 | 30.86935 | 248978.104 | 93.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4408572 | 11.99634 | 96756.974 | 98.98 |
|
|||
|
| ^3B2u | 2 | 0.8631309 | 23.48699 | 189435.340 | 98.46 |
|
|||
|
| ^3B2u | 3 | 1.1010777 | 29.96185 | 241658.627 | 97.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0136833 | 27.58373 | 222477.773 | 13.56 |
|
|||
|
| ^1B1g | 2 | 1.0560351 | 28.73618 | 231772.912 | 96.48 |
|
|||
|
| ^1B1g | 3 | 1.0661150 | 29.01047 | 233985.201 | 83.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9783354 | 26.62186 | 214719.806 | 17.62 |
|
|||
|
| ^3B1g | 2 | 1.0305394 | 28.04240 | 226177.249 | 98.97 |
|
|||
|
| ^3B1g | 3 | 1.0605605 | 28.85932 | 232766.119 | 97.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8840087 | 24.05510 | 194017.477 | 96.08 |
|
|||
|
| ^1B1u | 2 | 0.8860556 | 24.11080 | 194466.734 | 96.14 |
|
|||
|
| ^1B1u | 3 | 0.9935233 | 27.03514 | 218053.162 | 95.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7905068 | 21.51078 | 173496.180 | 99.16 |
|
|||
|
| ^3B1u | 2 | 0.8307074 | 22.60470 | 182319.209 | 99.00 |
|
|||
|
| ^3B1u | 3 | 0.8646161 | 23.52740 | 189761.303 | 98.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7656717 | 20.83499 | 168045.509 | 95.75 |
|
|||
|
| ^1B2g | 2 | 0.8458430 | 23.01656 | 185641.086 | 92.69 |
|
|||
|
| ^1B2g | 3 | 0.9575364 | 26.05589 | 210154.938 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.7466607 | 20.31767 | 163873.081 | 98.71 |
|
|||
|
| ^3B2g | 2 | 0.7977163 | 21.70697 | 175078.496 | 98.32 |
|
|||
|
| ^3B2g | 3 | 0.9478862 | 25.79330 | 208036.982 | 98.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7656717 | 20.83499 | 168045.509 | 95.75 |
|
|||
|
| ^1B3g | 2 | 0.8458430 | 23.01656 | 185641.086 | 92.69 |
|
|||
|
| ^1B3g | 3 | 0.9575364 | 26.05589 | 210154.938 | 95.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.7466607 | 20.31767 | 163873.081 | 98.71 |
|
|||
|
| ^3B3g | 2 | 0.7977163 | 21.70697 | 175078.496 | 98.32 |
|
|||
|
| ^3B3g | 3 | 0.9478862 | 25.79330 | 208036.982 | 98.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8860548 | 24.11078 | 194466.538 | 96.14 |
|
|||
|
| ^1Au | 2 | 0.8867940 | 24.13089 | 194628.784 | 96.27 |
|
|||
|
| ^1Au | 3 | 1.2513314 | 34.05046 | 274635.487 | 0.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8646156 | 23.52739 | 189761.198 | 98.83 |
|
|||
|
| ^3Au | 2 | 0.8877410 | 24.15666 | 194836.632 | 98.68 |
|
|||
|
| ^3Au | 3 | 1.2130348 | 33.00836 | 266230.367 | 0.10 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.1481772302
|
|||
|
2 ^1Ag -198.1274165151
|
|||
|
3 ^1Ag -198.0957513438
|
|||
|
1 ^3Ag -198.1799258301
|
|||
|
2 ^3Ag -198.1313280454
|
|||
|
3 ^3Ag -198.0406095062
|
|||
|
1 ^1B3u -198.6590331209
|
|||
|
2 ^1B3u -198.2738922044
|
|||
|
3 ^1B3u -198.0274387245
|
|||
|
1 ^3B3u -198.7210092352
|
|||
|
2 ^3B3u -198.2987355232
|
|||
|
3 ^3B3u -198.0607887174
|
|||
|
1 ^1B2u -198.6590331209
|
|||
|
2 ^1B2u -198.2738922044
|
|||
|
3 ^1B2u -198.0274387245
|
|||
|
1 ^3B2u -198.7210092352
|
|||
|
2 ^3B2u -198.2987355232
|
|||
|
3 ^3B2u -198.0607887174
|
|||
|
1 ^1B1g -198.1481831205
|
|||
|
2 ^1B1g -198.1058313516
|
|||
|
3 ^1B1g -198.0957514215
|
|||
|
1 ^3B1g -198.1835310196
|
|||
|
2 ^3B1g -198.1313270660
|
|||
|
3 ^3B1g -198.1013059634
|
|||
|
1 ^1B1u -198.2778577688
|
|||
|
2 ^1B1u -198.2758108065
|
|||
|
3 ^1B1u -198.1683431292
|
|||
|
1 ^3B1u -198.3713596822
|
|||
|
2 ^3B1u -198.3311590037
|
|||
|
3 ^3B1u -198.2972503255
|
|||
|
1 ^1B2g -198.3961947642
|
|||
|
2 ^1B2g -198.3160234176
|
|||
|
3 ^1B2g -198.2043300858
|
|||
|
1 ^3B2g -198.4152057474
|
|||
|
2 ^3B2g -198.3641501164
|
|||
|
3 ^3B2g -198.2139802055
|
|||
|
1 ^1B3g -198.3961947642
|
|||
|
2 ^1B3g -198.3160234176
|
|||
|
3 ^1B3g -198.2043300858
|
|||
|
1 ^3B3g -198.4152057474
|
|||
|
2 ^3B3g -198.3641501164
|
|||
|
3 ^3B3g -198.2139802055
|
|||
|
1 ^1Au -198.2758116968
|
|||
|
2 ^1Au -198.2750724491
|
|||
|
3 ^1Au -197.9105350847
|
|||
|
1 ^3Au -198.2972508035
|
|||
|
2 ^3Au -198.2741254265
|
|||
|
3 ^3Au -197.9488316296
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 19138.791 3713.039
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:10:22 2019
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 5 hours 18 minutes 59 seconds
|
|||
|
Total wall time used in DALTON: 1 hour 1 minute 53 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:10:22 2019
|
|||
|
Host name : nazare070.cluster
|