17889 lines
829 KiB
Plaintext
17889 lines
829 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 10:00:57 2019
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Host name : nazare077.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/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.900
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.95000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
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||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 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: 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.602771 0.000000 1.000000 0.000000
|
||
IC 9.602771 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 52628.46 MHz ( 1.755496 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 42.631578947368 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-26.404829 -2.061090 -0.736824
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.876919
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.876919
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.403944 -1.343428 -0.420285
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.583081
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.583081
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:57 2019
|
||
Host name : nazare077.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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 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
|
||
|
||
-Implicit frozen core calculation
|
||
-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 -198.072611535 3.62D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992375
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.438302349 7.19D-01 -3.66D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.984111
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.458882909 2.01D-01 -2.06D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.991047
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.460512831 3.80D-02 -1.63D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.988915
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.460585102 3.58D-03 -7.23D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989216
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.460585712 4.18D-04 -6.10D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989190
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.460585723 3.22D-05 -1.08D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989191
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.460585723 3.21D-06 -5.91D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989191
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.460585723 2.57D-07 -6.25D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.460585722784 2.57D-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 -26.37463682 -2.16891600 -0.91905425 1.38151174 1.51332308
|
||
3.63421004 4.36776206 7.60892341
|
||
|
||
2 B3u -0.97532071 1.34162771 3.24220908
|
||
|
||
3 B2u -0.97532071 1.34162771 3.24220908
|
||
|
||
4 B1g 3.63421004
|
||
|
||
5 B1u -26.37356715 -1.34276450 0.64991680 1.36017503 2.45703495
|
||
4.11118280 5.61003545 8.38653863
|
||
|
||
6 B2g -0.52177710 1.49227449 5.05937491
|
||
|
||
7 B3g -0.52177710 1.49227449 5.05937491
|
||
|
||
8 Au 4.11118280
|
||
|
||
E(LUMO) : 0.64991680 au (symmetry 5)
|
||
- E(HOMO) : -0.52177710 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.17169390 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.460585722784
|
||
@ Nuclear repulsion: 42.631578947368
|
||
@ Electronic energy: -241.092164670152
|
||
|
||
@ Final gradient norm: 0.000000256806
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:57 2019
|
||
Host name : nazare077.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 0.7077 -0.0002 -0.0144 -0.0972 -0.3848 0.0000 0.1597
|
||
2 F :s 0.0043 0.6446 0.2095 -0.2971 -1.6453 0.0000 0.6550
|
||
3 F :s -0.0014 -0.1331 0.1891 0.1285 2.0243 -0.0000 -0.6005
|
||
4 F :pz -0.0021 -0.2764 0.6774 0.7639 -0.2328 -0.0000 -0.4758
|
||
5 F :pz 0.0016 0.0866 -0.0863 -1.2030 0.2180 0.0000 0.5331
|
||
6 F :dxx -0.0006 -0.0040 0.0036 0.0077 -0.0797 -0.3447 0.2270
|
||
7 F :dyy -0.0006 -0.0040 0.0036 0.0077 -0.0797 0.3447 0.2270
|
||
8 F :dzz -0.0008 0.0204 -0.0243 -0.0787 -0.1268 -0.0000 -0.3506
|
||
|
||
Orbital 8
|
||
1 F :s 0.3730
|
||
2 F :s 2.8268
|
||
3 F :s -0.9070
|
||
4 F :pz -0.0460
|
||
5 F :pz -0.0275
|
||
6 F :dxx -0.5856
|
||
7 F :dyy -0.5856
|
||
8 F :dzz -0.5073
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6784 -0.9388 0.1709
|
||
2 F :px -0.0558 1.0519 -0.0673
|
||
3 F :dxz -0.0335 0.0467 0.6334
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6784 -0.9388 0.1709
|
||
2 F :py -0.0558 1.0519 -0.0673
|
||
3 F :dyz -0.0335 0.0467 0.6334
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6895
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7076 0.0019 0.0221 0.0139 0.6131 0.0000 -0.1602
|
||
2 F :s 0.0035 0.6989 -0.3636 0.0504 2.3792 0.0000 -0.3472
|
||
3 F :s -0.0026 0.0954 -1.4263 -0.9568 -5.4590 -0.0000 2.2509
|
||
4 F :pz -0.0023 0.2090 0.5415 -1.0537 -0.0647 0.0000 -0.6307
|
||
5 F :pz 0.0020 -0.0565 1.1657 1.6901 1.8505 0.0000 -0.8349
|
||
6 F :dxx -0.0005 0.0026 0.0004 0.0110 0.1009 0.3631 -0.3092
|
||
7 F :dyy -0.0005 0.0026 0.0004 0.0110 0.1009 -0.3631 -0.3092
|
||
8 F :dzz -0.0002 -0.0092 0.0123 -0.0702 0.1128 -0.0000 0.5779
|
||
|
||
Orbital 8
|
||
1 F :s 0.2686
|
||
2 F :s 2.4926
|
||
3 F :s 0.7028
|
||
4 F :pz 0.2901
|
||
5 F :pz -0.7709
|
||
6 F :dxx -0.6147
|
||
7 F :dyy -0.6147
|
||
8 F :dzz -0.7444
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7725 -0.9068 -0.0273
|
||
2 F :px 0.0744 1.5075 -0.2591
|
||
3 F :dxz 0.0031 0.0060 0.8481
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7725 -0.9068 -0.0273
|
||
2 F :py 0.0744 1.5075 -0.2591
|
||
3 F :dyz 0.0031 0.0060 0.8481
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7262
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:57 2019
|
||
Host name : nazare077.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3746
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3736
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.8147794478086894
|
||
Iter. 1: Coupled cluster CC2 energy : -198.8147390685532230
|
||
Iter. 2: Coupled cluster CC2 energy : -198.8158697741400829
|
||
Iter. 3: Coupled cluster CC2 energy : -198.8159416142761415
|
||
Iter. 4: Coupled cluster CC2 energy : -198.8159384356904980
|
||
Iter. 5: Coupled cluster CC2 energy : -198.8159385309080562
|
||
Iter. 6: Coupled cluster CC2 energy : -198.8159386531862367
|
||
Iter. 7: Coupled cluster CC2 energy : -198.8159386514391258
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.815938651439
|
||
Final 2-norm of the CC vector function: 1.41734679D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4605857228
|
||
|
||
Total MP2 energy: -198.8147794478
|
||
|
||
Total CC2 energy: -198.8159386514
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3989766436 38.0680909496
|
||
2 1.4809760671 40.2994087688
|
||
3 1.5988423685 43.5067139806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.416962007845200
|
||
@@ 1 2 -197.334962584296761
|
||
@@ 1 3 -197.217096282933483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4474 %
|
||
|
||
Double Excitation Contribution : 3.5526 %
|
||
|
||
||T1||/||T2|| : 5.2104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.956385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.038965 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.038965 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.062806 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.062293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
Printed all double excitations greater than 0.037697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.2994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3606 %
|
||
|
||
Double Excitation Contribution : 1.6394 %
|
||
|
||
||T1||/||T2|| : 7.7458
|
||
|
||
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 | 21 | | -0.691831 |
|
||
| 7 7 | 1 1 | 23 | | 0.691831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.029420 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.029420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
Printed all double excitations greater than 0.025608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.5067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7995 %
|
||
|
||
Double Excitation Contribution : 3.2005 %
|
||
|
||
||T1||/||T2|| : 5.4996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.251026 |
|
||
| 2 2 | 1 1 | 11 | | -0.249667 |
|
||
| 3 3 | 1 1 | 13 | | -0.249667 |
|
||
| 6 6 | 1 1 | 21 | | 0.614914 |
|
||
| 7 7 | 1 1 | 23 | | 0.614914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.042652 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.042652 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.059310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196773
|
||
|
||
Printed all double excitations greater than 0.035780
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2921981713 35.1625009134
|
||
2 1.3887821909 37.7906857817
|
||
3 1.4251411051 38.7800621642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.523740480184301
|
||
@@ 1 2 -197.427156460494416
|
||
@@ 1 3 -197.390797546342554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 0.4252 %
|
||
|
||
||T1||/||T2|| : 12.8002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.807258 |
|
||
| 6 6 | 1 1 | 21 | | 0.359422 |
|
||
| 7 7 | 1 1 | 23 | | 0.359422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.016031 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.016801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.015577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1745 % / 0.4044 %
|
||
|
||
||T1||/||T2|| : 13.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.202669 |
|
||
| 3 3 | 1 1 | 13 | | 0.202669 |
|
||
| 5 5 | 1 1 | 15 | | -0.534316 |
|
||
| 6 6 | 1 1 | 21 | | 0.539362 |
|
||
| 7 7 | 1 1 | 23 | | 0.539362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | -0.003501 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | 0.006351 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.005902 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | -0.003976 |
|
||
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | 0.003499 |
|
||
| 5 1 5 1 | 2 2 1 2 | 16 7 | (-) 127 | -0.003159 |
|
||
| 5 1 5 1 | 1 4 1 2 | 15 9 | (+) 114 | 0.004233 |
|
||
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | -0.004310 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.003440 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.003711 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.003440 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.003711 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | 0.004995 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.005902 |
|
||
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | 0.003861 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004312 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003601 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.005524 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003453 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | 0.004995 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.005902 |
|
||
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | 0.003861 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.005524 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003453 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004312 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003601 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003270 |
|
||
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.003565 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | 0.004176 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.009049 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.004521 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003270 |
|
||
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.003565 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | 0.004176 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.009049 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.004521 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.010189 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004871 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.007187 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.004554 |
|
||
| 5 2 6 1 | 1 2 1 1 | 13 2 | (+) 380 | 0.004372 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.003577 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.007177 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004667 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004487 |
|
||
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | 0.003879 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.005868 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004487 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.005868 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.007888 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.004874 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004874 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.005457 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.005457 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004871 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.007187 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.004554 |
|
||
| 5 3 7 1 | 1 2 1 1 | 14 2 | (+) 583 | 0.004372 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.003577 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.007177 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004487 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.005868 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004667 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004487 |
|
||
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | 0.003879 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.005868 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004874 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.007888 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.004874 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.005457 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.005457 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004011 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004011 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.011485 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | 0.005827 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.007970 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.012573 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.009809 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003390 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.012716 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.008109 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007146 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.009809 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003390 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.012716 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.008109 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007146 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.005456 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | 0.005112 |
|
||
| 1 5 5 1 | 4 1 1 2 | 20 7 | (-) 943 | 0.004096 |
|
||
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | 0.003596 |
|
||
| 1 5 5 1 | 4 2 1 2 | 20 8 | (-) 944 | -0.003914 |
|
||
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | 0.003401 |
|
||
| 2 5 6 1 | 2 1 1 1 | 23 1 | (-) 1000 | -0.003552 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.015113 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.007737 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.005291 |
|
||
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | 0.003401 |
|
||
| 3 5 7 1 | 2 1 1 1 | 25 1 | (-) 1047 | -0.003552 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.015113 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.007737 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.005291 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.007805 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | 0.003455 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003418 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009655 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003949 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008407 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003353 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | 0.003455 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003418 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008407 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003353 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009655 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003949 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.006276 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.004176 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.005123 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.004176 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.005123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.003043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1539 % / 0.3257 %
|
||
|
||
||T1||/||T2|| : 14.4052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.201581 |
|
||
| 3 3 | 1 1 | 13 | | -0.201581 |
|
||
| 6 6 | 1 1 | 21 | | 0.675908 |
|
||
| 7 7 | 1 1 | 23 | | -0.675908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.014729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199520
|
||
|
||
|
||
Printed all double excitations greater than 0.013851
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6082016654 16.5500091931
|
||
2 1.2660000168 34.4496128679
|
||
3 1.7330245007 47.1579955331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.207736986084143
|
||
@@ 2 2 -197.549938634605013
|
||
@@ 2 3 -197.082914150766413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0679 %
|
||
|
||
Double Excitation Contribution : 1.9321 %
|
||
|
||
||T1||/||T2|| : 7.1245
|
||
|
||
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 | 13 | | 0.971940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.028735 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.037085 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.031866 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032079 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.036297 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.198059
|
||
|
||
Printed all double excitations greater than 0.027800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0492 %
|
||
|
||
Double Excitation Contribution : 2.9508 %
|
||
|
||
||T1||/||T2|| : 5.7349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.963127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.040471 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.052295 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.046859 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.037369 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.035961 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036609 |
|
||
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037129 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.038143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.197027
|
||
|
||
Printed all double excitations greater than 0.034356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.1580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1604 %
|
||
|
||
Double Excitation Contribution : 1.8396 %
|
||
|
||
||T1||/||T2|| : 7.3048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.985477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.032272 |
|
||
| 2 7 5 3 | 1 2 1 1 | 12 16 | 962 | -0.027378 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.045660 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.039398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
Printed all double excitations greater than 0.027126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5384668411 14.6524280980
|
||
2 1.2363976177 33.6440906118
|
||
3 1.7038159295 46.3631898805
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.277471810321202
|
||
@@ 2 2 -197.579541033730351
|
||
@@ 2 3 -197.112122721944814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1920 % / 0.4419 %
|
||
|
||
||T1||/||T2|| : 12.5203
|
||
|
||
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 | 13 | | 0.973406 |
|
||
| 5 6 | 2 1 | 14 | | -0.207315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021323 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.018985 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.015923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2943 % / 0.6613 %
|
||
|
||
||T1||/||T2|| : 10.1805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.963432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.019982 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021805 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020967 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.023124 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.020950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.199042
|
||
|
||
|
||
Printed all double excitations greater than 0.019551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1725 % / 0.3930 %
|
||
|
||
||T1||/||T2|| : 13.2609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.969065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.015381 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.016736 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.018116 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.018423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6082016654 16.5500091931
|
||
2 1.2660000168 34.4496128679
|
||
3 1.7330245007 47.1579955331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.207736986084143
|
||
@@ 3 2 -197.549938634605013
|
||
@@ 3 3 -197.082914150766413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0679 %
|
||
|
||
Double Excitation Contribution : 1.9321 %
|
||
|
||
||T1||/||T2|| : 7.1245
|
||
|
||
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 | 14 | | 0.971940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.028735 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.037085 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032079 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.036297 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038904 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.031866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.198059
|
||
|
||
Printed all double excitations greater than 0.027800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0492 %
|
||
|
||
Double Excitation Contribution : 2.9508 %
|
||
|
||
||T1||/||T2|| : 5.7349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.963127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.037369 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036609 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.046859 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.052295 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.040471 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.035961 |
|
||
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037129 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.038143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.197027
|
||
|
||
Printed all double excitations greater than 0.034356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.1580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1604 %
|
||
|
||
Double Excitation Contribution : 1.8396 %
|
||
|
||
||T1||/||T2|| : 7.3048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.985477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.032272 |
|
||
| 4 7 6 3 | 1 2 1 1 | 14 16 | 964 | -0.027378 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.045660 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.039398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
Printed all double excitations greater than 0.027126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5384668411 14.6524280980
|
||
2 1.2363976177 33.6440906118
|
||
3 1.7038159295 46.3631898805
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.277471810321202
|
||
@@ 3 2 -197.579541033730351
|
||
@@ 3 3 -197.112122721944843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1920 % / 0.4419 %
|
||
|
||
||T1||/||T2|| : 12.5203
|
||
|
||
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 | 14 | | 0.973406 |
|
||
| 5 7 | 2 1 | 15 | | -0.207315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.018985 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019164 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.015923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2943 % / 0.6613 %
|
||
|
||
||T1||/||T2|| : 10.1805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.963432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.023124 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021805 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.019982 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020967 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.020950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.199042
|
||
|
||
|
||
Printed all double excitations greater than 0.019551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.3632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1725 % / 0.3930 %
|
||
|
||
||T1||/||T2|| : 13.2609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.969065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.015381 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.016736 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.018116 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.018423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015039
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4696216363 39.9904389895
|
||
2 1.4809761263 40.2994103779
|
||
3 1.7433141940 47.4379923305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.346317015106138
|
||
@@ 4 2 -197.334962525160790
|
||
@@ 4 3 -197.072624457480288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3698 %
|
||
|
||
Double Excitation Contribution : 1.6302 %
|
||
|
||
||T1||/||T2|| : 7.7680
|
||
|
||
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 | 10 | | -0.687027 |
|
||
| 7 6 | 1 1 | 8 | | 0.687030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010028 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005470 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008918 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.008918 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005599 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005599 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010028 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008918 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008918 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008745 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010281 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010281 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005470 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005599 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005599 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010281 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008745 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010281 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006115 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005233 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006115 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006463 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005233 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006115 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006115 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.006463 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006463 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.006463 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005943 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.017158 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015506 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017158 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.005343 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012779 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008888 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010397 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005812 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005641 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.005343 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005943 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008637 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005943 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010397 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005812 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005641 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008637 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005943 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017158 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012779 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.015506 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.017158 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.008888 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005996 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005515 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006499 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006499 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.005996 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.005515 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006499 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006499 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005783 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005783 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005783 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005783 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.022698 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012827 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.017231 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.020428 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009343 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024118 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007138 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006338 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014306 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023094 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.010858 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023094 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014306 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.017231 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.010858 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007138 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006338 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014306 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.020428 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009343 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.022698 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024118 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012827 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014306 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.011091 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005173 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009436 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.013871 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007739 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006770 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.020683 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007115 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.011091 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015965 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005173 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013871 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006643 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.020683 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015965 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007115 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.013871 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007739 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006770 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.013871 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009436 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
Printed all double excitations greater than 0.005107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.2994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1425 %
|
||
|
||
Double Excitation Contribution : 1.8575 %
|
||
|
||
||T1||/||T2|| : 7.2688
|
||
|
||
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 | 10 | | 0.691064 |
|
||
| 7 6 | 1 1 | 8 | | 0.691063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010106 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005513 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008478 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008933 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005596 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010106 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008933 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008478 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.006037 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008835 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010360 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007567 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005513 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005596 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007567 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008835 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010361 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006161 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.025702 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.010639 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.007415 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006512 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.010638 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.007415 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006161 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006513 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021289 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.016268 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017272 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012687 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008981 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010501 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005866 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005689 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008719 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005989 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.010501 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | -0.005866 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005689 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.008719 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005989 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017273 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012686 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.016268 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021289 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.008981 |
|
||
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | -0.005760 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.006142 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005558 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006550 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006142 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.005558 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006550 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005832 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005832 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.023779 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013294 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.017914 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.020149 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.009458 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.025083 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.007442 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006573 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014687 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.024545 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.011270 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024545 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.017588 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.017914 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011270 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007442 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006573 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.017588 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.020149 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009458 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.023780 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.025083 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013294 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014688 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.012133 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005601 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006223 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.017386 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008774 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.007859 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022331 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007874 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.012134 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017488 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.005602 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.014412 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007280 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.022330 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.017489 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007874 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.017386 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.008774 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007859 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.014412 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006223 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.007280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.198134
|
||
|
||
Printed all double excitations greater than 0.005452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.4380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5548 %
|
||
|
||
Double Excitation Contribution : 3.4452 %
|
||
|
||
||T1||/||T2|| : 5.2939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.689512 |
|
||
| 3 2 | 1 1 | 3 | | 0.686790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.039840 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.045790 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.041896 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.045446 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.045985 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.042065 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.039998 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.045604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196525
|
||
|
||
Printed all double excitations greater than 0.037123
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4251413140 38.7800678480
|
||
2 1.4704289541 40.0124072244
|
||
3 1.7200351462 46.8045372166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.390797337467717
|
||
@@ 4 2 -197.345509697303982
|
||
@@ 4 3 -197.095903505287367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1539 % / 0.3257 %
|
||
|
||
||T1||/||T2|| : 14.4052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.201580 |
|
||
| 3 2 | 1 1 | 3 | | 0.201580 |
|
||
| 6 7 | 1 1 | 10 | | 0.675908 |
|
||
| 7 6 | 1 1 | 8 | | 0.675908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004883 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004506 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003085 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.007410 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006296 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004390 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005532 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004013 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002789 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004883 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005532 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004013 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004390 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005319 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003658 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002781 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.004993 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004506 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.003086 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.007409 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006296 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002789 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002781 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.004993 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005319 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003658 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.002980 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.002980 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003156 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004019 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003156 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004261 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006662 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004080 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006662 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004261 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004080 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008326 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003029 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007541 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005076 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006403 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008808 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005823 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004306 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003927 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005035 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.002821 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004190 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002902 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003927 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005035 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.002821 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004190 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002902 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006403 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008808 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005823 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003029 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007541 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008326 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005077 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004306 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003462 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003150 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003463 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003150 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.002817 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002838 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.002817 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.010761 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010007 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005836 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.004964 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007777 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008729 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004133 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009995 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010856 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003197 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.002884 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005168 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010941 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005075 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010941 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006619 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004964 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007777 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005075 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003197 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.002884 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006619 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008729 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004133 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.010762 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010007 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009995 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010856 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005836 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005168 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004297 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003399 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.006005 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003185 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004397 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.008358 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004296 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006169 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004252 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.008358 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006169 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.006005 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003185 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004397 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.004252 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.199520
|
||
|
||
|
||
Printed all double excitations greater than 0.002770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1996 % / 0.4330 %
|
||
|
||
||T1||/||T2|| : 12.5331
|
||
|
||
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 | 10 | | -0.690662 |
|
||
| 7 6 | 1 1 | 8 | | 0.690664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.005041 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.005264 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009410 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.008047 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004205 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006141 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004205 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005041 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006141 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004205 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005554 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003775 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003775 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.005264 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.009409 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.008047 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003775 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005554 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003775 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.012704 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.005286 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.005263 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.003692 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.005285 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003692 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005184 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.008480 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004554 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.008480 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005184 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.004554 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010625 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003825 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008207 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005619 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006627 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009839 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006013 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004468 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.004076 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005227 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004343 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004076 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.005227 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004343 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006627 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009839 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.006013 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | -0.003825 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.008207 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010626 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005619 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004468 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003483 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | 0.003483 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.012143 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.011425 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006454 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.005655 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.008671 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.009402 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.004540 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.011231 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.012137 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003592 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003189 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005737 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.012499 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.005625 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012499 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008660 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005655 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.008671 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005625 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003592 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003189 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008660 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.009402 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004540 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.012144 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.011426 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.011230 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.012137 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006454 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005737 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005591 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.008573 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003533 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.004128 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005635 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.010422 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.003331 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003588 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.005591 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.008047 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.005415 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.010421 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.008047 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003331 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003588 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.008573 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004128 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005635 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.005415 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199366
|
||
|
||
|
||
Printed all double excitations greater than 0.003181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5151 % / 0.9293 %
|
||
|
||
||T1||/||T2|| : 8.2602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.676870 |
|
||
| 3 2 | 1 1 | 3 | | 0.676870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.024392 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.024391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0774544921 29.3190281527
|
||
2 1.3108161628 35.6691222336
|
||
3 1.4225639888 38.7099352623
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.738484159362145
|
||
@@ 5 2 -197.505122488673834
|
||
@@ 5 3 -197.393374662647176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7808 %
|
||
|
||
Double Excitation Contribution : 2.2192 %
|
||
|
||
||T1||/||T2|| : 6.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.953116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.054921 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.059815 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.197768
|
||
|
||
Printed all double excitations greater than 0.029794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1715 %
|
||
|
||
Double Excitation Contribution : 1.8285 %
|
||
|
||
||T1||/||T2|| : 7.3273
|
||
|
||
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 | 22 | | -0.698164 |
|
||
| 3 7 | 1 1 | 24 | | 0.698164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.040525 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.040525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.198163
|
||
|
||
Printed all double excitations greater than 0.027044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4697 %
|
||
|
||
Double Excitation Contribution : 2.5303 %
|
||
|
||
||T1||/||T2|| : 6.2066
|
||
|
||
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 | 22 | | 0.635025 |
|
||
| 3 7 | 1 1 | 24 | | 0.635025 |
|
||
| 5 1 | 1 2 | 7 | | -0.215437 |
|
||
| 5 1 | 2 2 | 8 | | -0.298067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.038814 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038814 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041418 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.033864 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.033864 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.041418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.197454
|
||
|
||
Printed all double excitations greater than 0.031814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9359909982 25.4696106688
|
||
2 1.2059153803 32.8146267382
|
||
3 1.2653421850 34.4317123520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.879947653249815
|
||
@@ 5 2 -197.610023271133656
|
||
@@ 5 3 -197.550596466481636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1665 % / 0.3632 %
|
||
|
||
||T1||/||T2|| : 13.7042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.970543 |
|
||
| 5 1 | 2 2 | 8 | | -0.217246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014632 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.015143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199470
|
||
|
||
|
||
Printed all double excitations greater than 0.014555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1739 % / 0.2986 %
|
||
|
||
||T1||/||T2|| : 14.5136
|
||
|
||
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 | 22 | | 0.683549 |
|
||
| 3 7 | 1 1 | 24 | | 0.683549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.008274 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.003640 |
|
||
| 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.003640 |
|
||
| 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003134 |
|
||
| 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003134 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012014 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.012014 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.011231 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.011231 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.008274 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.006589 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.007510 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.009306 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.007195 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.006589 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.007510 |
|
||
| 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004529 |
|
||
| 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005111 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.009306 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.007195 |
|
||
| 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.004529 |
|
||
| 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.005111 |
|
||
| 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006492 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.005423 |
|
||
| 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.005056 |
|
||
| 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.004619 |
|
||
| 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006497 |
|
||
| 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.005423 |
|
||
| 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.006492 |
|
||
| 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.004619 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.005056 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (+) 429 | 0.002954 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.003938 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 18 | (+) 431 | 0.002954 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.003938 |
|
||
| 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.005483 |
|
||
| 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.005483 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003589 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003024 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.011013 |
|
||
| 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003986 |
|
||
| 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005676 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.004520 |
|
||
| 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.004902 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.004446 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012855 |
|
||
| 3 6 7 6 | 1 2 1 1 | 24 22 | (-) 549 | -0.002899 |
|
||
| 5 7 1 7 | 1 1 1 1 | 1 23 | (+) 551 | -0.003264 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003589 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003024 |
|
||
| 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004091 |
|
||
| 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004902 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.012926 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.004446 |
|
||
| 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.003986 |
|
||
| 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.005676 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.004520 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.011013 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012855 |
|
||
| 3 7 7 7 | 1 2 1 1 | 24 24 | (-) 599 | -0.002899 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005573 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.002980 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.010459 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.011173 |
|
||
| 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.004554 |
|
||
| 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.006260 |
|
||
| 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.003895 |
|
||
| 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.003895 |
|
||
| 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.005099 |
|
||
| 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003156 |
|
||
| 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.004609 |
|
||
| 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004609 |
|
||
| 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003152 |
|
||
| 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003152 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005573 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.002980 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.010459 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.011173 |
|
||
| 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.004554 |
|
||
| 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.003895 |
|
||
| 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.006260 |
|
||
| 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.003895 |
|
||
| 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.004609 |
|
||
| 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.005099 |
|
||
| 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003156 |
|
||
| 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | 0.004609 |
|
||
| 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003152 |
|
||
| 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003152 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006497 |
|
||
| 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.012926 |
|
||
| 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.004091 |
|
||
| 2 7 7 6 | 1 2 1 1 | 10 9 | (+) 1420 | 0.003264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.199527
|
||
|
||
|
||
Printed all double excitations greater than 0.002750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2065 % / 0.3914 %
|
||
|
||
||T1||/||T2|| : 12.8942
|
||
|
||
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 | 22 | | 0.698169 |
|
||
| 3 7 | 1 1 | 24 | | -0.698169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015749 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.015464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0235653595 27.8526302627
|
||
2 1.3467573905 36.6471327904
|
||
3 1.4693792381 39.9838429990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.792373291889561
|
||
@@ 6 2 -197.469181260944396
|
||
@@ 6 3 -197.346559413306579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1300 %
|
||
|
||
Double Excitation Contribution : 2.8700 %
|
||
|
||
||T1||/||T2|| : 5.8175
|
||
|
||
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 | 5 | | 0.966289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.053855 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.057547 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.053579 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.054867 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.197109
|
||
|
||
Printed all double excitations greater than 0.033882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9397 %
|
||
|
||
Double Excitation Contribution : 2.0603 %
|
||
|
||
||T1||/||T2|| : 6.8948
|
||
|
||
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 | 14 | | 0.972158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.031034 |
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.036501 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.033837 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041280 |
|
||
| 1 5 5 6 | 1 6 1 1 | 17 18 | 442 | -0.029959 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.031086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.197929
|
||
|
||
Printed all double excitations greater than 0.028707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8530 %
|
||
|
||
Double Excitation Contribution : 2.1470 %
|
||
|
||
||T1||/||T2|| : 6.7511
|
||
|
||
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 | 15 | | 0.964503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.032559 |
|
||
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.034732 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.031583 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040984 |
|
||
| 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.029549 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.030555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197841
|
||
|
||
Printed all double excitations greater than 0.029305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9623089175 26.1857576838
|
||
2 1.3342069740 36.3056185849
|
||
3 1.4189726023 38.6122086637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.853629733899425
|
||
@@ 6 2 -197.481731677446959
|
||
@@ 6 3 -197.396966049170317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.5999 %
|
||
|
||
||T1||/||T2|| : 10.9224
|
||
|
||
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 | 5 | | 0.971169 |
|
||
| 5 2 | 2 1 | 6 | | -0.208290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.026538 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019059 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.025731 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019470 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.026285 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022236 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.018235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2030 % / 0.4452 %
|
||
|
||
||T1||/||T2|| : 12.3801
|
||
|
||
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 | 14 | | 0.981429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.016277 |
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017436 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.019897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 0.4444 %
|
||
|
||
||T1||/||T2|| : 12.1078
|
||
|
||
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 | 15 | | 0.966689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.017187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0235653595 27.8526302627
|
||
2 1.3467573905 36.6471327904
|
||
3 1.4693792381 39.9838429990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.792373291889561
|
||
@@ 7 2 -197.469181260944396
|
||
@@ 7 3 -197.346559413306579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1300 %
|
||
|
||
Double Excitation Contribution : 2.8700 %
|
||
|
||
||T1||/||T2|| : 5.8175
|
||
|
||
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 | 6 | | 0.966289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.053855 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.057547 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.053579 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.054867 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.197109
|
||
|
||
Printed all double excitations greater than 0.033882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9397 %
|
||
|
||
Double Excitation Contribution : 2.0603 %
|
||
|
||
||T1||/||T2|| : 6.8948
|
||
|
||
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 | 15 | | 0.972158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.033837 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.031034 |
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.036501 |
|
||
| 5 5 1 7 | 5 4 1 1 | 5 17 | 405 | -0.029959 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041280 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.031086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.197929
|
||
|
||
Printed all double excitations greater than 0.028707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8530 %
|
||
|
||
Double Excitation Contribution : 2.1470 %
|
||
|
||
||T1||/||T2|| : 6.7511
|
||
|
||
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 | 16 | | 0.964503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.031583 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.032559 |
|
||
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.034732 |
|
||
| 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.029549 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040984 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.030555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197841
|
||
|
||
Printed all double excitations greater than 0.029305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9623089175 26.1857576838
|
||
2 1.3342069740 36.3056185849
|
||
3 1.4189726023 38.6122086637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.853629733899425
|
||
@@ 7 2 -197.481731677446959
|
||
@@ 7 3 -197.396966049170317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.5999 %
|
||
|
||
||T1||/||T2|| : 10.9224
|
||
|
||
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 | 6 | | 0.971169 |
|
||
| 5 3 | 2 1 | 7 | | -0.208290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.026538 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019059 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.025731 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019470 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.026285 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020408 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.018235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2030 % / 0.4452 %
|
||
|
||
||T1||/||T2|| : 12.3801
|
||
|
||
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 | 15 | | 0.981429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.016277 |
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017436 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.019897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 0.4444 %
|
||
|
||
||T1||/||T2|| : 12.1078
|
||
|
||
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 | 16 | | 0.966689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.017187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3050563951 35.5123909832
|
||
2 1.3108159934 35.6691176255
|
||
3 1.9098802927 51.9704864384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.510882256321651
|
||
@@ 8 2 -197.505122658020724
|
||
@@ 8 3 -196.906058358788044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2522 %
|
||
|
||
Double Excitation Contribution : 1.7478 %
|
||
|
||
||T1||/||T2|| : 7.4976
|
||
|
||
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 | 10 | | 0.697626 |
|
||
| 3 6 | 1 1 | 8 | | -0.697617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.018889 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.018889 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.012543 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.012543 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006929 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.007899 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.007899 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.005794 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.005794 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.006929 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.021412 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026419 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026419 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017828 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017828 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.025247 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.025247 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.021411 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016874 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.014232 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.008826 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009794 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.014231 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016874 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.009794 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008826 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013953 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013953 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.008312 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.008311 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.005429 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024343 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023111 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.008633 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.005429 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.023111 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024343 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.006200 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.014024 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.006200 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.016658 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.016658 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.014024 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.011957 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010397 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011958 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010398 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.008633 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007773 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007773 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.006298 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.006244 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.010150 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008884 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008884 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.010474 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007503 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.010474 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.005583 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007276 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.006824 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.006824 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007079 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006110 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007079 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.008130 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.007043 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008130 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006298 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.006244 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.010150 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.008884 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.008884 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.007503 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.010473 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.010473 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.005583 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.006824 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007276 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.006824 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006110 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007079 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007079 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.007043 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008130 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008130 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.014101 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.012030 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.011467 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.005429 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.013262 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | 1171 | -0.006014 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.005448 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.007307 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.006200 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005429 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | 1219 | 0.006014 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.005448 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.007307 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.006200 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011467 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.013262 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.012030 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.014101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198244
|
||
|
||
Printed all double excitations greater than 0.005288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1715 %
|
||
|
||
Double Excitation Contribution : 1.8285 %
|
||
|
||
||T1||/||T2|| : 7.3273
|
||
|
||
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 | 10 | | 0.698170 |
|
||
| 3 6 | 1 1 | 8 | | 0.698157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027978 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.198163
|
||
|
||
Printed all double excitations greater than 0.027044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 51.9705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5583 %
|
||
|
||
Double Excitation Contribution : 3.4417 %
|
||
|
||
||T1||/||T2|| : 5.2967
|
||
|
||
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 | 5 | | -0.693018 |
|
||
| 7 2 | 1 1 | 3 | | 0.693198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.044331 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.040758 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.040748 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.044346 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.041701 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.041692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196528
|
||
|
||
Printed all double excitations greater than 0.037104
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2653423966 34.4317181114
|
||
2 1.3059233191 35.5359811848
|
||
3 1.8865193685 51.3348033547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.550596254824626
|
||
@@ 8 2 -197.510015332339179
|
||
@@ 8 3 -196.929419282980660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2064 % / 0.3914 %
|
||
|
||
||T1||/||T2|| : 12.8943
|
||
|
||
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 | 10 | | 0.698169 |
|
||
| 3 6 | 1 1 | 8 | | 0.698169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009072 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009072 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005236 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005737 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005236 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005737 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003346 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.003785 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003785 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003346 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.009137 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009885 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012663 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012663 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008151 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008150 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008151 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008150 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.011986 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.011986 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.009137 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009884 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008134 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006706 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004690 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003976 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004660 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005533 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006706 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008134 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004660 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003976 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006728 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006728 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003957 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003767 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003957 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003767 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011545 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009393 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003384 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004035 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.009393 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005389 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011545 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008313 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.007092 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.007092 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011637 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008313 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005848 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004707 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004959 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004868 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005848 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004707 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004959 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004035 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003358 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003358 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006009 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003402 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.012666 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011763 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005032 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004413 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006477 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004250 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005177 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006128 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003744 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003619 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003367 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003380 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003545 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003455 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005275 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004040 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006009 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003402 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.012666 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011763 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005032 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006477 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004250 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004413 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006128 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003744 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005177 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003367 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003619 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003545 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003380 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003455 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004040 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005533 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004690 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007801 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005389 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006033 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004868 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011637 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.005379 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004524 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003384 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.003609 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.003609 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005379 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004524 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006033 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.007801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.003093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2392 % / 0.4495 %
|
||
|
||
||T1||/||T2|| : 12.0081
|
||
|
||
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 | 10 | | 0.701406 |
|
||
| 3 6 | 1 1 | 8 | | -0.701401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009501 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009501 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005574 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006313 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005574 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006313 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003485 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003973 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003973 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003485 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010001 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.010775 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013289 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013290 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008920 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008973 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008920 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008973 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.012701 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012702 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010002 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.010776 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008590 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.007055 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004862 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004300 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005072 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005991 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007055 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008590 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005072 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004301 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007019 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007019 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004305 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.004184 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004305 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.004184 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013781 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.010089 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004022 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004560 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.010088 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006196 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013782 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009530 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005914 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005914 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.012825 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009530 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006110 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005159 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005136 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005106 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006110 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005158 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005136 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004560 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003696 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003696 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.006334 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003410 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.013361 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003854 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012364 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003345 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005110 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004336 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006747 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004336 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003796 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006277 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003796 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003665 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003434 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003434 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.004872 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003854 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.007086 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005574 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006334 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003409 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.013362 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012364 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003859 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003345 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005110 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006747 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004336 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004336 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.006276 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003795 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003795 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003664 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003434 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003434 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.003852 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005571 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005991 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004862 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008236 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.006195 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008205 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005107 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.012824 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.004621 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004512 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004022 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.003674 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.003674 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.004621 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004512 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008205 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.003320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 51.3348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4804 % / 0.8915 %
|
||
|
||
||T1||/||T2|| : 8.4786
|
||
|
||
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 | 5 | | 0.697667 |
|
||
| 7 2 | 1 1 | 3 | | 0.697660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009369 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.009368 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.007685 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.014177 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.007685 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.014176 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.004726 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.004726 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.005732 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005732 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.022333 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.022722 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013474 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013474 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019288 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.020881 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019290 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.020884 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.015941 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.015941 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.022335 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.022724 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007585 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007933 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.011940 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.010145 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012079 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007934 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007585 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.010145 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.011941 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006351 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006350 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008413 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.010349 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008413 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.010349 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011494 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.012243 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.006949 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.007553 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.012241 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.010080 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.011496 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.018362 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.021225 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.021227 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.017331 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.018364 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005566 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005252 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006047 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005326 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005566 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005253 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006047 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.007553 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.008495 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.008495 |
|
||
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.004968 |
|
||
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.006147 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.007428 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014973 |
|
||
| 8 4 3 2 | 1 1 1 1 | 11 5 | (-) 362 | -0.004716 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.006826 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.013062 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005704 |
|
||
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.004968 |
|
||
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.006147 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.007427 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.014974 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.013062 |
|
||
| 5 1 3 2 | 6 2 1 1 | 11 6 | (-) 742 | -0.004716 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.006817 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005705 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.007198 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | 0.008259 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.006037 |
|
||
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.005918 |
|
||
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | 0.006458 |
|
||
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.006645 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012078 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.005918 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.006037 |
|
||
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.007198 |
|
||
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.006646 |
|
||
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | 0.006458 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | 0.008260 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.010079 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005326 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.017331 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.006949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.004685
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.8159386514391258
|
||
Iter. 1: Coupled cluster CCSD energy : -198.8197571962722350
|
||
Iter. 2: Coupled cluster CCSD energy : -198.8236591183065798
|
||
Iter. 3: Coupled cluster CCSD energy : -198.8237046749759713
|
||
Iter. 4: Coupled cluster CCSD energy : -198.8237468471020009
|
||
Iter. 5: Coupled cluster CCSD energy : -198.8237438510718960
|
||
Iter. 6: Coupled cluster CCSD energy : -198.8237421848229474
|
||
Iter. 7: Coupled cluster CCSD energy : -198.8237418801713829
|
||
Iter. 8: Coupled cluster CCSD energy : -198.8237418340457623
|
||
Iter. 9: Coupled cluster CCSD energy : -198.8237418284402906
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.823741828440
|
||
Final 2-norm of the CC vector function: 2.48550815D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4605857228
|
||
|
||
Total RSTAR energy: -198.8159386514
|
||
|
||
Total CCSD energy: -198.8237418284
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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 1.3187934928 35.8861964272
|
||
2 1.3433823317 36.5552927676
|
||
3 1.4372884338 39.1106077938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.504948335603672
|
||
@@ 1 2 -197.480359496784502
|
||
@@ 1 3 -197.386453394598419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.9273 %
|
||
|
||
Double Excitation Contribution : 43.0727 %
|
||
|
||
||T1||/||T2|| : 1.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.726074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.403481 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.164439 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.403481 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.164439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.150900
|
||
|
||
Printed all double excitations greater than 0.131260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4277 %
|
||
|
||
Double Excitation Contribution : 93.5723 %
|
||
|
||
||T1||/||T2|| : 0.2621
|
||
|
||
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 | 21 | | 0.178376 |
|
||
| 7 7 | 1 1 | 23 | | -0.178376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.608501 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.258863 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.608501 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.258863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.050706
|
||
|
||
Printed all double excitations greater than 0.193466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.2509 %
|
||
|
||
Double Excitation Contribution : 30.7491 %
|
||
|
||
||T1||/||T2|| : 1.5007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.814591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.315428 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.139116 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.315428 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.139116 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.119649 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.119649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.166434
|
||
|
||
Printed all double excitations greater than 0.110904
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 1.2856686035 34.9848223359
|
||
2 1.3822778757 37.6136943596
|
||
3 1.4226327734 38.7118069861
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.538073224964734
|
||
@@ 1 2 -197.441463952778577
|
||
@@ 1 3 -197.401109055060573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 0.5965 %
|
||
|
||
||T1||/||T2|| : 11.3274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.822334 |
|
||
| 6 6 | 1 1 | 21 | | 0.340340 |
|
||
| 7 7 | 1 1 | 23 | | 0.340340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.018332 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.199225
|
||
|
||
|
||
Printed all double excitations greater than 0.017588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1535 % / 0.5285 %
|
||
|
||
||T1||/||T2|| : 12.0671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.217773 |
|
||
| 3 3 | 1 1 | 13 | | 0.217773 |
|
||
| 5 5 | 1 1 | 15 | | -0.504472 |
|
||
| 6 6 | 1 1 | 21 | | 0.547290 |
|
||
| 7 7 | 1 1 | 23 | | 0.547290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.016559 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.016559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.016517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1244 % / 0.3903 %
|
||
|
||
||T1||/||T2|| : 13.9027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.215039 |
|
||
| 3 3 | 1 1 | 13 | | -0.215039 |
|
||
| 6 6 | 1 1 | 21 | | 0.671617 |
|
||
| 7 7 | 1 1 | 23 | | -0.671617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.014349
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6076556720 16.5351519580
|
||
2 1.2612681642 34.3208526081
|
||
3 1.7272108572 46.9997982473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.216086156446238
|
||
@@ 2 2 -197.562473664229884
|
||
@@ 2 3 -197.096530971226457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6428 %
|
||
|
||
Double Excitation Contribution : 2.3572 %
|
||
|
||
||T1||/||T2|| : 6.4360
|
||
|
||
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 | 13 | | 0.969273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.031493 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.043232 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.031133 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.031030 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.046752 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.040213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197629
|
||
|
||
Printed all double excitations greater than 0.030707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8896 %
|
||
|
||
Double Excitation Contribution : 4.1104 %
|
||
|
||
||T1||/||T2|| : 4.8299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.956466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.048573 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075563 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.055982 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.040882 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.053521 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.054866 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.042334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195846
|
||
|
||
Printed all double excitations greater than 0.040548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4923 %
|
||
|
||
Double Excitation Contribution : 2.5077 %
|
||
|
||
||T1||/||T2|| : 6.2351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.981162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.033250 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.036487 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.052012 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.043637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197476
|
||
|
||
Printed all double excitations greater than 0.031672
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.5364709495 14.5981171248
|
||
2 1.2309360532 33.4954738826
|
||
3 1.6973278792 46.1866410512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.287270878924176
|
||
@@ 2 2 -197.592805775202009
|
||
@@ 2 3 -197.126413949241055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.5595 %
|
||
|
||
||T1||/||T2|| : 11.7110
|
||
|
||
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 | 13 | | 0.971846 |
|
||
| 5 6 | 2 1 | 14 | | -0.212146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.025961 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.022111 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2528 % / 0.9291 %
|
||
|
||
||T1||/||T2|| : 9.1439
|
||
|
||
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 | 13 | | 0.202191 |
|
||
| 5 6 | 2 1 | 14 | | 0.960170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024737 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021953 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029562 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022633 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024083 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.026806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1536 % / 0.5772 %
|
||
|
||
||T1||/||T2|| : 11.6544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.966272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.021631 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.019611 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199268
|
||
|
||
|
||
Printed all double excitations greater than 0.017098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6076556720 16.5351519580
|
||
2 1.2612681642 34.3208526081
|
||
3 1.7272108572 46.9997982473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.216086156446238
|
||
@@ 3 2 -197.562473664229884
|
||
@@ 3 3 -197.096530971226457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6428 %
|
||
|
||
Double Excitation Contribution : 2.3572 %
|
||
|
||
||T1||/||T2|| : 6.4360
|
||
|
||
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 | 14 | | 0.969273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.031493 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.043232 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.031030 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.046752 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.040213 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.031133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.197629
|
||
|
||
Printed all double excitations greater than 0.030707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8896 %
|
||
|
||
Double Excitation Contribution : 4.1104 %
|
||
|
||
||T1||/||T2|| : 4.8299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.956466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.040882 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.053521 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.055982 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075563 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.048573 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.042334 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.054866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195846
|
||
|
||
Printed all double excitations greater than 0.040548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4923 %
|
||
|
||
Double Excitation Contribution : 2.5077 %
|
||
|
||
||T1||/||T2|| : 6.2351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.981162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.036487 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.033250 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.052012 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.043637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197476
|
||
|
||
Printed all double excitations greater than 0.031672
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.5364709495 14.5981171248
|
||
2 1.2309360532 33.4954738826
|
||
3 1.6973278792 46.1866410512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.287270878924176
|
||
@@ 3 2 -197.592805775202009
|
||
@@ 3 3 -197.126413949241055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.5595 %
|
||
|
||
||T1||/||T2|| : 11.7110
|
||
|
||
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 | 14 | | 0.971846 |
|
||
| 5 7 | 2 1 | 15 | | -0.212146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.022111 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020247 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.025961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2528 % / 0.9291 %
|
||
|
||
||T1||/||T2|| : 9.1439
|
||
|
||
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 | 14 | | 0.202191 |
|
||
| 5 7 | 2 1 | 15 | | 0.960170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022633 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024083 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029562 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021953 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024737 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.026806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1536 % / 0.5772 %
|
||
|
||
||T1||/||T2|| : 11.6544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.966272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.021631 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.019611 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199268
|
||
|
||
|
||
Printed all double excitations greater than 0.017098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.3433821105 36.5552867485
|
||
2 1.4679126934 39.9439362864
|
||
3 1.4840521377 40.3831129076
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.480359717981884
|
||
@@ 4 2 -197.355829135054279
|
||
@@ 4 3 -197.339689690703921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6104 %
|
||
|
||
Double Excitation Contribution : 96.3896 %
|
||
|
||
||T1||/||T2|| : 0.1935
|
||
|
||
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 | 10 | | -0.133686 |
|
||
| 7 6 | 1 1 | 8 | | -0.133686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.912096 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.204953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.038002
|
||
|
||
Printed all double excitations greater than 0.196356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1014 %
|
||
|
||
Double Excitation Contribution : 1.8986 %
|
||
|
||
||T1||/||T2|| : 7.1883
|
||
|
||
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 | 10 | | -0.682644 |
|
||
| 7 6 | 1 1 | 8 | | 0.682644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011468 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005763 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009948 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009948 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005620 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005620 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006379 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006379 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011468 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009948 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009948 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012437 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011725 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011725 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005763 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005620 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005620 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006379 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006379 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011725 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012437 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011725 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007591 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005820 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007591 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007397 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005820 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007591 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007591 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007397 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007397 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007397 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006348 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006936 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006348 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006936 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007726 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.022669 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018746 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.022669 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.005980 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006348 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014086 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013149 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011429 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006468 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006601 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.005980 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007726 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010655 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007726 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006348 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011429 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006468 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006601 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010655 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007726 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.022669 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014086 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018746 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022669 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013149 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007904 |
|
||
| 5 6 3 1 | 3 1 1 1 | 8 1 | 633 | 0.005612 |
|
||
| 5 6 3 1 | 6 1 1 1 | 11 1 | 636 | 0.005612 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006869 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007729 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007729 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006364 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005902 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005902 |
|
||
| 7 5 1 2 | 1 1 1 1 | 1 5 | 702 | -0.005612 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007904 |
|
||
| 7 5 1 2 | 1 5 1 1 | 1 9 | 778 | 0.005612 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006869 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007729 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005902 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006364 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007729 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005902 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007290 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007290 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007290 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007290 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.022520 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011861 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016266 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.018951 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008053 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.022955 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007082 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005996 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013206 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023662 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009820 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023662 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013206 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016266 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009820 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007082 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005996 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013206 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018951 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008053 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.022520 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.022955 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011861 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013206 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009589 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005588 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008685 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007162 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.024647 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009590 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.014881 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005588 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008685 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.024647 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.014881 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008685 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007162 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
Printed all double excitations greater than 0.005512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7836 %
|
||
|
||
Double Excitation Contribution : 5.2164 %
|
||
|
||
||T1||/||T2|| : 4.2627
|
||
|
||
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 | 10 | | 0.675359 |
|
||
| 7 6 | 1 1 | 8 | | 0.675359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.168733 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.047848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194714
|
||
|
||
Printed all double excitations greater than 0.045679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.3088492758 35.6156005163
|
||
2 1.4226333440 38.7118225126
|
||
3 1.4716878662 40.0466639643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.514892552655937
|
||
@@ 4 2 -197.401108484474094
|
||
@@ 4 3 -197.352053962239182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2133 % / 89.2825 %
|
||
|
||
||T1||/||T2|| : 0.3426
|
||
|
||
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 | 10 | | 0.227225 |
|
||
| 7 6 | 1 1 | 8 | | -0.227225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.885485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.064820
|
||
|
||
|
||
Printed all double excitations greater than 0.189204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1244 % / 0.3903 %
|
||
|
||
||T1||/||T2|| : 13.9029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.215042 |
|
||
| 3 2 | 1 1 | 3 | | 0.215042 |
|
||
| 6 7 | 1 1 | 10 | | 0.671616 |
|
||
| 7 6 | 1 1 | 8 | | 0.671616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005467 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003973 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005010 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.007705 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005386 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004946 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004530 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004296 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003198 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005467 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004530 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004296 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004946 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007416 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003950 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005726 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003973 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005010 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.007705 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005386 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003198 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005726 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007416 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003950 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003691 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003691 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003616 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004067 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003616 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003238 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004295 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003450 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004295 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003238 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003450 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010970 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009443 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004617 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007047 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003130 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003116 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007129 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006161 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006362 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003830 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005724 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003506 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003411 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003130 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005409 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003793 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003116 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003830 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005724 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003506 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003411 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005409 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003793 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007047 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007129 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006161 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009443 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010970 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004617 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006362 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004883 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003307 |
|
||
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.002921 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003773 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002931 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004883 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003307 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003773 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002931 |
|
||
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.002921 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003536 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003162 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003536 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.010290 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010038 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005683 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003773 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007492 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007698 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003564 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008643 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010646 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003130 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003747 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011617 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004667 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011617 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006470 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003773 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007492 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004667 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003130 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006470 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007698 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003564 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.010290 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010038 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008643 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010646 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005683 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003747 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003469 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004607 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.002991 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003553 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009941 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003469 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005376 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009941 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005376 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004607 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.002991 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.002870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1604 % / 1.1105 %
|
||
|
||
||T1||/||T2|| : 8.8139
|
||
|
||
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 | 10 | | -0.683274 |
|
||
| 7 6 | 1 1 | 8 | | 0.683274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.074840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022547
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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 1.0759943029 29.2792943829
|
||
2 1.3096515061 35.6374303147
|
||
3 1.4239108607 38.7465855099
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.747747525576784
|
||
@@ 5 2 -197.514090322303133
|
||
@@ 5 3 -197.399830967789683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1826 %
|
||
|
||
Double Excitation Contribution : 2.8174 %
|
||
|
||
||T1||/||T2|| : 5.8731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.949676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.070373 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.037202 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.066477 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.035109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.197162
|
||
|
||
Printed all double excitations greater than 0.033570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7953 %
|
||
|
||
Double Excitation Contribution : 2.2047 %
|
||
|
||
||T1||/||T2|| : 6.6602
|
||
|
||
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 | 22 | | -0.696112 |
|
||
| 3 7 | 1 1 | 24 | | 0.696112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045218 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
Printed all double excitations greater than 0.029696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8530 %
|
||
|
||
Double Excitation Contribution : 3.1470 %
|
||
|
||
||T1||/||T2|| : 5.5476
|
||
|
||
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 | 22 | | 0.632337 |
|
||
| 3 7 | 1 1 | 24 | | 0.632337 |
|
||
| 5 1 | 1 2 | 7 | | -0.210520 |
|
||
| 5 1 | 2 2 | 8 | | -0.300934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.038568 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038568 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.043056 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.043056 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.037466 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.037466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.196828
|
||
|
||
Printed all double excitations greater than 0.035480
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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 0.9319181475 25.3587827643
|
||
2 1.2029288998 32.7333604709
|
||
3 1.2634138643 34.3792400787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.891823680922300
|
||
@@ 5 2 -197.620812928598554
|
||
@@ 5 3 -197.560327964103351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.4743 %
|
||
|
||
||T1||/||T2|| : 12.6748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.968722 |
|
||
| 5 1 | 2 2 | 8 | | -0.223030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.015730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.3706 %
|
||
|
||
||T1||/||T2|| : 13.7483
|
||
|
||
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 | 22 | | 0.682275 |
|
||
| 3 7 | 1 1 | 24 | | 0.682275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.008602 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.003961 |
|
||
| 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.003961 |
|
||
| 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003085 |
|
||
| 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003085 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012854 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.012854 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.011227 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.011227 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.008602 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.005242 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.006746 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.009325 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.007250 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.005242 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.006746 |
|
||
| 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003565 |
|
||
| 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004899 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.009325 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.007250 |
|
||
| 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.003565 |
|
||
| 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.004899 |
|
||
| 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.005315 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.003890 |
|
||
| 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.004283 |
|
||
| 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.003728 |
|
||
| 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006243 |
|
||
| 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.003890 |
|
||
| 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.005315 |
|
||
| 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.003728 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.004283 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.003111 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.003111 |
|
||
| 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.004925 |
|
||
| 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.004925 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003923 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003693 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.010282 |
|
||
| 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003531 |
|
||
| 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005531 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.003386 |
|
||
| 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.004514 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.003098 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013637 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003923 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003693 |
|
||
| 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.003690 |
|
||
| 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004514 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.011728 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.003098 |
|
||
| 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.003531 |
|
||
| 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.005531 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.003386 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.010282 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013637 |
|
||
| 2 2 5 1 | 2 1 1 1 | 13 1 | (-) 613 | 0.003014 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005137 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.004136 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.010480 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010463 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.012392 |
|
||
| 2 1 5 2 | 2 2 1 1 | 13 6 | (-) 708 | -0.004593 |
|
||
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | -0.004668 |
|
||
| 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.005093 |
|
||
| 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.005815 |
|
||
| 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.004279 |
|
||
| 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.004279 |
|
||
| 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.007481 |
|
||
| 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003264 |
|
||
| 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.005246 |
|
||
| 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.005246 |
|
||
| 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.003102 |
|
||
| 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003765 |
|
||
| 5 5 2 6 | 1 3 1 1 | 5 15 | (-) 871 | 0.003437 |
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.004253 |
|
||
| 2 5 5 6 | 2 3 1 1 | 13 15 | (-) 879 | -0.004004 |
|
||
| 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003765 |
|
||
| 4 3 6 1 | 1 1 1 1 | 14 1 | (-) 975 | 0.003014 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005137 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.004136 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.010480 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.010463 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.012392 |
|
||
| 4 1 6 3 | 1 2 1 1 | 14 7 | (-) 1089 | -0.004593 |
|
||
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | -0.004668 |
|
||
| 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.005093 |
|
||
| 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.004279 |
|
||
| 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.005815 |
|
||
| 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.004279 |
|
||
| 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.005246 |
|
||
| 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.007481 |
|
||
| 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003264 |
|
||
| 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | 0.005246 |
|
||
| 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | 0.003102 |
|
||
| 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003765 |
|
||
| 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003765 |
|
||
| 5 5 3 7 | 1 3 1 1 | 6 16 | (-) 1252 | 0.003437 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.004253 |
|
||
| 4 5 6 7 | 1 3 1 1 | 14 16 | (-) 1260 | -0.004004 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006243 |
|
||
| 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.011728 |
|
||
| 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.003690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.002902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 0.5079 %
|
||
|
||
||T1||/||T2|| : 12.0944
|
||
|
||
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 | 22 | | 0.697059 |
|
||
| 3 7 | 1 1 | 24 | | -0.697059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.009425 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.004001 |
|
||
| 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | -0.004001 |
|
||
| 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003395 |
|
||
| 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | -0.003395 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012457 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.012457 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.012574 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.012574 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.009425 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.007030 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.007284 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.008974 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.010677 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.007030 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | -0.007284 |
|
||
| 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004572 |
|
||
| 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005361 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.008974 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.010677 |
|
||
| 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | -0.004572 |
|
||
| 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | -0.005361 |
|
||
| 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006038 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | 0.007800 |
|
||
| 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.004318 |
|
||
| 5 3 1 3 | 5 1 2 1 | 11 13 | (+) 311 | -0.003312 |
|
||
| 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.003377 |
|
||
| 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.007800 |
|
||
| 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | 0.006038 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | -0.004318 |
|
||
| 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.006429 |
|
||
| 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | 0.006429 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.004446 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.009774 |
|
||
| 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003823 |
|
||
| 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005920 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.004011 |
|
||
| 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | -0.004111 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015807 |
|
||
| 1 6 5 6 | 4 1 1 1 | 20 21 | (-) 520 | 0.003322 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015048 |
|
||
| 5 7 1 7 | 1 1 1 1 | 1 23 | (-) 551 | 0.003657 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.004446 |
|
||
| 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004696 |
|
||
| 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004111 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.004119 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015807 |
|
||
| 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | -0.003823 |
|
||
| 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | -0.005920 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | 0.004011 |
|
||
| 1 7 5 7 | 2 1 1 1 | 18 23 | (-) 568 | -0.003322 |
|
||
| 2 7 6 7 | 1 2 1 1 | 22 24 | (-) 597 | -0.003657 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015048 |
|
||
| 2 2 5 1 | 2 1 1 1 | 13 1 | (-) 613 | 0.003308 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005118 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.004620 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.012600 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010475 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.014935 |
|
||
| 2 1 5 2 | 2 2 1 1 | 13 6 | (-) 708 | -0.005426 |
|
||
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | -0.005382 |
|
||
| 1 1 6 2 | 2 1 1 1 | 15 5 | (-) 691 | -0.003328 |
|
||
| 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.005628 |
|
||
| 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.005564 |
|
||
| 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.004907 |
|
||
| 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.004595 |
|
||
| 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.008949 |
|
||
| 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.005947 |
|
||
| 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004018 |
|
||
| 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.003413 |
|
||
| 6 5 1 6 | 2 3 2 1 | 4 15 | (-) 870 | 0.003896 |
|
||
| 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.004075 |
|
||
| 5 5 2 6 | 1 3 1 1 | 5 15 | (-) 871 | 0.003926 |
|
||
| 5 5 2 6 | 3 3 1 1 | 7 15 | (-) 873 | -0.003692 |
|
||
| 5 5 2 6 | 6 3 1 1 | 10 15 | (-) 876 | 0.004019 |
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.004435 |
|
||
| 2 5 5 6 | 2 3 1 1 | 13 15 | (-) 879 | -0.004971 |
|
||
| 4 5 7 6 | 1 3 1 1 | 19 15 | (+) 885 | -0.005416 |
|
||
| 4 5 7 6 | 1 3 1 1 | 19 15 | (-) 885 | 0.004610 |
|
||
| 2 8 5 7 | 2 1 1 1 | 13 19 | (-) 955 | -0.003304 |
|
||
| 4 3 6 1 | 1 1 1 1 | 14 1 | (-) 975 | -0.003308 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | -0.005118 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | 0.004620 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.012600 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | -0.010475 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014935 |
|
||
| 4 1 6 3 | 1 2 1 1 | 14 7 | (-) 1089 | 0.005426 |
|
||
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.005382 |
|
||
| 1 1 7 3 | 2 1 1 1 | 16 6 | (-) 1072 | 0.003328 |
|
||
| 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | 0.005628 |
|
||
| 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | 0.004595 |
|
||
| 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | -0.005564 |
|
||
| 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | 0.004907 |
|
||
| 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | 0.004018 |
|
||
| 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | -0.008949 |
|
||
| 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | -0.005947 |
|
||
| 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | -0.003413 |
|
||
| 7 5 1 7 | 2 3 2 1 | 4 16 | (-) 1250 | -0.003896 |
|
||
| 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | -0.004075 |
|
||
| 8 5 2 7 | 1 3 1 1 | 5 16 | (-) 1251 | -0.004019 |
|
||
| 5 5 3 7 | 1 3 1 1 | 6 16 | (-) 1252 | -0.003926 |
|
||
| 5 5 3 7 | 3 3 1 1 | 8 16 | (-) 1254 | -0.003692 |
|
||
| 3 5 5 7 | 2 3 1 1 | 13 16 | (-) 1259 | -0.004610 |
|
||
| 4 5 6 7 | 1 1 1 1 | 14 14 | (-) 1222 | 0.003304 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.004435 |
|
||
| 4 5 6 7 | 1 3 1 1 | 14 16 | (-) 1260 | 0.004971 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | -0.003377 |
|
||
| 3 2 6 3 | 1 1 1 1 | 8 5 | (+) 1374 | -0.003312 |
|
||
| 8 7 1 6 | 1 1 1 1 | 1 8 | (-) 1400 | 0.003495 |
|
||
| 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | -0.004119 |
|
||
| 6 7 3 6 | 1 1 1 1 | 5 8 | (-) 1404 | -0.003803 |
|
||
| 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | 0.004696 |
|
||
| 4 7 5 6 | 1 1 1 1 | 7 8 | (-) 1406 | 0.004021 |
|
||
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | -0.009774 |
|
||
| 2 7 7 6 | 1 1 1 1 | 10 8 | (-) 1409 | -0.003719 |
|
||
| 8 6 1 7 | 1 1 1 1 | 1 10 | (-) 1422 | -0.003495 |
|
||
| 7 6 2 7 | 1 1 1 1 | 3 10 | (-) 1424 | 0.003803 |
|
||
| 4 6 5 7 | 1 1 1 1 | 7 10 | (-) 1428 | -0.004021 |
|
||
| 3 6 6 7 | 1 1 1 1 | 8 10 | (-) 1429 | 0.003719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199320
|
||
|
||
|
||
Printed all double excitations greater than 0.003296
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 1.0148430464 27.6152840490
|
||
2 1.3391115800 36.4390797038
|
||
3 1.4647239882 39.8571672052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.808898782019952
|
||
@@ 6 2 -197.484630248426100
|
||
@@ 6 3 -197.359017840211351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3511 %
|
||
|
||
Double Excitation Contribution : 4.6489 %
|
||
|
||
||T1||/||T2|| : 4.5289
|
||
|
||
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 | 5 | | 0.955835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.070827 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.100008 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063208 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.073338 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195296
|
||
|
||
Printed all double excitations greater than 0.043122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7579 %
|
||
|
||
Double Excitation Contribution : 3.2421 %
|
||
|
||
||T1||/||T2|| : 5.4630
|
||
|
||
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 | 14 | | 0.965725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.038312 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.045279 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043321 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.054611 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.043071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.196731
|
||
|
||
Printed all double excitations greater than 0.036012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9835 %
|
||
|
||
Double Excitation Contribution : 3.0165 %
|
||
|
||
||T1||/||T2|| : 5.6702
|
||
|
||
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 | 15 | | 0.958479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.045277 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.043605 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044782 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.196960
|
||
|
||
Printed all double excitations greater than 0.034736
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.9571930265 26.0465472078
|
||
2 1.3269764760 36.1088667247
|
||
3 1.4147708879 38.4978741988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.866548801917162
|
||
@@ 6 2 -197.496765352487898
|
||
@@ 6 3 -197.408970940573937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1834 % / 0.8762 %
|
||
|
||
||T1||/||T2|| : 9.6630
|
||
|
||
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 | 5 | | 0.968681 |
|
||
| 5 2 | 2 1 | 6 | | -0.213302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.039716 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.030614 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023776 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034000 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1809 % / 0.6939 %
|
||
|
||
||T1||/||T2|| : 10.6448
|
||
|
||
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 | 14 | | 0.979759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.025553 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.019228 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.019277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.018706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2224 % / 0.6594 %
|
||
|
||
||T1||/||T2|| : 10.6025
|
||
|
||
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 | 15 | | 0.963669 |
|
||
| 5 2 | 2 1 | 6 | | 0.204018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.027950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018780
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 1.0148430464 27.6152840490
|
||
2 1.3391115800 36.4390797038
|
||
3 1.4647239882 39.8571672052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.808898782019952
|
||
@@ 7 2 -197.484630248426100
|
||
@@ 7 3 -197.359017840211351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3511 %
|
||
|
||
Double Excitation Contribution : 4.6489 %
|
||
|
||
||T1||/||T2|| : 4.5289
|
||
|
||
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 | 6 | | 0.955835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.070827 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.100008 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063208 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.073338 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195296
|
||
|
||
Printed all double excitations greater than 0.043122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7579 %
|
||
|
||
Double Excitation Contribution : 3.2421 %
|
||
|
||
||T1||/||T2|| : 5.4630
|
||
|
||
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 | 15 | | 0.965725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.038312 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.045279 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.054611 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043321 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.043071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.196731
|
||
|
||
Printed all double excitations greater than 0.036012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9835 %
|
||
|
||
Double Excitation Contribution : 3.0165 %
|
||
|
||
||T1||/||T2|| : 5.6702
|
||
|
||
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 | 16 | | 0.958479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.045277 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.043605 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044782 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.196960
|
||
|
||
Printed all double excitations greater than 0.034736
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.9571930265 26.0465472078
|
||
2 1.3269764760 36.1088667247
|
||
3 1.4147708879 38.4978741988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.866548801917162
|
||
@@ 7 2 -197.496765352487898
|
||
@@ 7 3 -197.408970940573937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1834 % / 0.8762 %
|
||
|
||
||T1||/||T2|| : 9.6630
|
||
|
||
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 | 6 | | 0.968681 |
|
||
| 5 3 | 2 1 | 7 | | -0.213302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.039716 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.030614 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023776 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034000 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1809 % / 0.6939 %
|
||
|
||
||T1||/||T2|| : 10.6448
|
||
|
||
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 | 15 | | 0.979759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.025553 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.019228 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.019277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.018706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2224 % / 0.6594 %
|
||
|
||
||T1||/||T2|| : 10.6025
|
||
|
||
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 | 16 | | 0.963669 |
|
||
| 5 3 | 2 1 | 7 | | 0.204018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.027950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018780
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.3031734713 35.4611540206
|
||
2 1.3096515061 35.6374303133
|
||
3 1.6042673646 43.6543356328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.520568357109113
|
||
@@ 8 2 -197.514090322352416
|
||
@@ 8 3 -197.219474463870711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7047 %
|
||
|
||
Double Excitation Contribution : 2.2953 %
|
||
|
||
||T1||/||T2|| : 6.5243
|
||
|
||
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 | 10 | | 0.695049 |
|
||
| 3 6 | 1 1 | 8 | | -0.695049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.035932 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.035932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.197691
|
||
|
||
Printed all double excitations greater than 0.030301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7953 %
|
||
|
||
Double Excitation Contribution : 2.2047 %
|
||
|
||
||T1||/||T2|| : 6.6602
|
||
|
||
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 | 10 | | 0.696112 |
|
||
| 3 6 | 1 1 | 8 | | 0.696112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029881 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
Printed all double excitations greater than 0.029696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.6543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8705 %
|
||
|
||
Double Excitation Contribution : 99.1295 %
|
||
|
||
||T1||/||T2|| : 0.0937
|
||
|
||
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 | 10 | | 0.038192 |
|
||
| 3 6 | 1 1 | 8 | | -0.038192 |
|
||
| 6 3 | 1 1 | 5 | | 0.052630 |
|
||
| 7 2 | 1 1 | 3 | | -0.052630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.670660 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.670659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.018660
|
||
|
||
Printed all double excitations greater than 0.199128
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.2634136260 34.3792335926
|
||
2 1.3030727610 35.4584135536
|
||
3 1.6102106940 43.8160618526
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.560328202460909
|
||
@@ 8 2 -197.520669067421522
|
||
@@ 8 3 -197.213531134470770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 0.5079 %
|
||
|
||
||T1||/||T2|| : 12.0943
|
||
|
||
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 | 10 | | 0.697059 |
|
||
| 3 6 | 1 1 | 8 | | 0.697059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009426 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009426 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004572 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005361 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004572 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005361 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003395 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004001 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004001 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003395 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.008973 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.010676 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012574 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012574 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007029 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007284 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007029 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007284 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.012456 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012456 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.008973 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.010676 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007997 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.005841 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003312 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003376 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.005841 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.007997 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006429 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006429 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.012013 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007802 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.003808 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007802 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004118 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012013 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007700 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004870 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.004870 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.009775 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007700 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005486 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004061 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004545 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004458 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005486 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004061 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004545 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003808 |
|
||
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.003308 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005119 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004620 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.012600 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014932 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005386 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003327 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010475 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005432 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005627 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004907 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005564 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004595 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005947 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008948 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004018 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003412 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003896 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.004075 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003692 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003926 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004019 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.004437 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004972 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005415 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004610 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003304 |
|
||
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.003308 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005119 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004620 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.012600 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010475 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.014932 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.005432 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.005386 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | -0.003327 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005627 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005564 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004595 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004907 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008948 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004018 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005947 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003412 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.004075 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003896 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003926 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004019 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003692 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004437 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004972 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003304 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004610 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003376 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003312 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011067 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004118 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007596 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004458 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.009775 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.006459 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003495 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004201 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003323 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.004446 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003495 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003323 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004446 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004020 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006459 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004201 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007596 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199320
|
||
|
||
|
||
Printed all double excitations greater than 0.003296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2118 % / 0.5664 %
|
||
|
||
||T1||/||T2|| : 11.2916
|
||
|
||
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 | 10 | | 0.700154 |
|
||
| 3 6 | 1 1 | 8 | | -0.700154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009478 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009478 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005052 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005868 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005052 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005868 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004010 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004010 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.009579 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.011701 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012979 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012979 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007718 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008104 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007718 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008104 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.012997 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012997 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.009579 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.011701 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008532 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006176 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003579 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006176 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008532 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006883 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006883 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003535 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014889 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008187 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003701 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004458 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003535 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008187 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005106 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014889 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004057 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008742 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004057 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010943 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008742 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005655 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004468 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004399 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004638 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005655 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004468 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004399 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004458 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004992 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004685 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.013042 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.009481 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004356 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010709 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004092 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003893 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005879 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004875 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005733 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004875 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004246 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009953 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004246 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004020 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003884 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003669 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003884 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.008761 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009127 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003895 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011435 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.009598 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004191 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.003855 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004992 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004685 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.013042 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010709 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.009481 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004092 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004356 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003893 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005879 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005733 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004875 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004875 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009953 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004246 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004246 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004020 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003669 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003884 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003884 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009127 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.009598 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.003855 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003895 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003579 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011723 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005106 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010670 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004638 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010943 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005377 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003535 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.003968 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003701 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004556 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004057 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004556 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004057 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005377 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.003968 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010670 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199220
|
||
|
||
|
||
Printed all double excitations greater than 0.003529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 96.3066 %
|
||
|
||
||T1||/||T2|| : 0.1898
|
||
|
||
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 | 10 | | 0.054101 |
|
||
| 3 6 | 1 1 | 8 | | 0.054101 |
|
||
| 6 3 | 1 1 | 5 | | 0.117951 |
|
||
| 7 2 | 1 1 | 3 | | 0.117952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.661040 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.661041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.037299
|
||
|
||
|
||
Printed all double excitations greater than 0.196491
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.8237418284402906
|
||
Iter. 1: Coupled cluster CC3 energy : -198.8279069097608271
|
||
Iter. 2: Coupled cluster CC3 energy : -198.8278167673817336
|
||
Iter. 3: Coupled cluster CC3 energy : -198.8278924765438660
|
||
Iter. 4: Coupled cluster CC3 energy : -198.8278911700758442
|
||
Iter. 5: Coupled cluster CC3 energy : -198.8278898692729513
|
||
Iter. 6: Coupled cluster CC3 energy : -198.8278899292421329
|
||
Iter. 7: Coupled cluster CC3 energy : -198.8278899387606771
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.827889938761
|
||
Final 2-norm of the CC vector function: 1.14706930D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4605857228
|
||
|
||
Total RSTAR energy: -198.8237418284
|
||
|
||
Total CC3 energy: -198.8278899388
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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= 1.437288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2091887504 32.9036996705
|
||
2 1.2201373838 33.2016271407
|
||
3 1.4086036038 38.3300538633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.618701188324252
|
||
@@ 1 2 -197.607752554916374
|
||
@@ 1 3 -197.419286334934128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6014 %
|
||
|
||
Double Excitation Contribution : 98.3986 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
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 | 21 | | 0.088583 |
|
||
| 7 7 | 1 1 | 23 | | -0.088583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634318 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.259749 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634318 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.259749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.025310
|
||
|
||
Printed all double excitations greater than 0.198392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1164 %
|
||
|
||
Double Excitation Contribution : 80.8836 %
|
||
|
||
||T1||/||T2|| : 0.4862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.415053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.568522 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.230751 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568522 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.230751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.087445
|
||
|
||
Printed all double excitations greater than 0.179871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2800 %
|
||
|
||
Double Excitation Contribution : 12.7200 %
|
||
|
||
||T1||/||T2|| : 2.6195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.911314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.158848 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.072142 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.158848 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.072142 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.103490 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.089466 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.085874 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.085874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.186848
|
||
|
||
Printed all double excitations greater than 0.071330
|
||
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= 1.408604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.209957 32.924603
|
||
2 1.220775 33.218991
|
||
3 1.408675 38.331988
|
||
|
||
Converged root to diff. -0.000071 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.419215257623080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6092 %
|
||
|
||
Double Excitation Contribution : 98.3908 %
|
||
|
||
||T1||/||T2|| : 0.1279
|
||
|
||
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 | 21 | | 0.088802 |
|
||
| 7 7 | 1 1 | 23 | | -0.088802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634195 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.259844 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634195 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.259844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.025371
|
||
|
||
Printed all double excitations greater than 0.198384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2255 %
|
||
|
||
Double Excitation Contribution : 80.7745 %
|
||
|
||
||T1||/||T2|| : 0.4879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.416271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.568061 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.230653 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568061 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.230653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.087694
|
||
|
||
Printed all double excitations greater than 0.179749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2464 %
|
||
|
||
Double Excitation Contribution : 12.7536 %
|
||
|
||
||T1||/||T2|| : 2.6155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.911149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.159303 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.072342 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.159303 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.072342 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.103401 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.089408 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.085967 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.085967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.186812
|
||
|
||
Printed all double excitations greater than 0.071424
|
||
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= 1.220775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.214760 33.055302
|
||
2 1.224758 33.327361
|
||
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= 1.224758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.214668 33.052807
|
||
2 1.224681 33.325260
|
||
|
||
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.603209143448282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6776 %
|
||
|
||
Double Excitation Contribution : 98.3224 %
|
||
|
||
||T1||/||T2|| : 0.1306
|
||
|
||
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 | 21 | | 0.090702 |
|
||
| 7 7 | 1 1 | 23 | | -0.090702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.633388 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.260381 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.633388 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.260381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.025904
|
||
|
||
Printed all double excitations greater than 0.198315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9278 %
|
||
|
||
Double Excitation Contribution : 80.0722 %
|
||
|
||
||T1||/||T2|| : 0.4989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.423938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.565106 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.229986 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.565106 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.229986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.089281
|
||
|
||
Printed all double excitations greater than 0.178966
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.214668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.214908 33.059339
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.214908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.214903 33.059189
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.612987071354070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6782 %
|
||
|
||
Double Excitation Contribution : 98.3218 %
|
||
|
||
||T1||/||T2|| : 0.1306
|
||
|
||
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 | 21 | | 0.090719 |
|
||
| 7 7 | 1 1 | 23 | | -0.090719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.633374 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.260391 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.633374 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.260391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.025909
|
||
|
||
Printed all double excitations greater than 0.198315
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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= 1.422633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2868742583 35.0176298717
|
||
2 1.3825179090 37.6202259990
|
||
3 1.4226546034 38.7124010116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.541015680490119
|
||
@@ 1 2 -197.445372029758914
|
||
@@ 1 3 -197.405235335346930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 0.6496 %
|
||
|
||
||T1||/||T2|| : 10.8439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.819292 |
|
||
| 6 6 | 1 1 | 21 | | 0.342037 |
|
||
| 7 7 | 1 1 | 23 | | 0.342037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019396 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.5846 %
|
||
|
||
||T1||/||T2|| : 11.5120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.221222 |
|
||
| 3 3 | 1 1 | 13 | | 0.221222 |
|
||
| 5 5 | 1 1 | 15 | | -0.505794 |
|
||
| 6 6 | 1 1 | 21 | | 0.544459 |
|
||
| 7 7 | 1 1 | 23 | | 0.544459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018448 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.4192 %
|
||
|
||
||T1||/||T2|| : 13.3608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.221176 |
|
||
| 3 3 | 1 1 | 13 | | -0.221176 |
|
||
| 6 6 | 1 1 | 21 | | 0.669462 |
|
||
| 7 7 | 1 1 | 23 | | -0.669462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.014927
|
||
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= 1.422655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.286874 35.017630
|
||
2 1.382518 37.620226
|
||
3 1.422655 38.712401
|
||
|
||
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 -197.405235325969869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 0.6496 %
|
||
|
||
||T1||/||T2|| : 10.8439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.819292 |
|
||
| 6 6 | 1 1 | 21 | | 0.342037 |
|
||
| 7 7 | 1 1 | 23 | | 0.342037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019396 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.5846 %
|
||
|
||
||T1||/||T2|| : 11.5120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.221222 |
|
||
| 3 3 | 1 1 | 13 | | 0.221222 |
|
||
| 5 5 | 1 1 | 15 | | -0.505794 |
|
||
| 6 6 | 1 1 | 21 | | 0.544459 |
|
||
| 7 7 | 1 1 | 23 | | 0.544459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018448 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.4192 %
|
||
|
||
||T1||/||T2|| : 13.3608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.221176 |
|
||
| 3 3 | 1 1 | 13 | | -0.221176 |
|
||
| 6 6 | 1 1 | 21 | | 0.669462 |
|
||
| 7 7 | 1 1 | 23 | | -0.669462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.014927
|
||
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= 1.382518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.286870 35.017504
|
||
2 1.382520 37.620279
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.445370088658080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1935 % / 0.6492 %
|
||
|
||
||T1||/||T2|| : 10.8473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.819291 |
|
||
| 6 6 | 1 1 | 21 | | 0.342050 |
|
||
| 7 7 | 1 1 | 23 | | 0.342050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019391 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.5843 %
|
||
|
||
||T1||/||T2|| : 11.5156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.221197 |
|
||
| 3 3 | 1 1 | 13 | | 0.221197 |
|
||
| 5 5 | 1 1 | 15 | | -0.505848 |
|
||
| 6 6 | 1 1 | 21 | | 0.544448 |
|
||
| 7 7 | 1 1 | 23 | | 0.544448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018432 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017303
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.286870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.286858 35.017188
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.541031920062551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 0.6483 %
|
||
|
||
||T1||/||T2|| : 10.8551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.819320 |
|
||
| 6 6 | 1 1 | 21 | | 0.342046 |
|
||
| 7 7 | 1 1 | 23 | | 0.342046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019374 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.727211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6084523163 16.5568297515
|
||
2 1.2622887932 34.3486253346
|
||
3 1.7256950708 46.9585516010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.219437622489721
|
||
@@ 2 2 -197.565601145599601
|
||
@@ 2 3 -197.102194867954267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4346 %
|
||
|
||
Double Excitation Contribution : 2.5654 %
|
||
|
||
||T1||/||T2|| : 6.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.967343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032931 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044935 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032565 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032695 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.051081 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.032034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1314 %
|
||
|
||
Double Excitation Contribution : 4.8686 %
|
||
|
||
||T1||/||T2|| : 4.4204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.950526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052741 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.084640 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063301 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044379 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062915 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.061240 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.195071
|
||
|
||
Printed all double excitations greater than 0.044130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0717 %
|
||
|
||
Double Excitation Contribution : 2.9283 %
|
||
|
||
||T1||/||T2|| : 5.7575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.978752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.048766 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.039302 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.057076 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.045772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197050
|
||
|
||
Printed all double excitations greater than 0.034225
|
||
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= 1.725695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608452 16.556820
|
||
2 1.262288 34.348597
|
||
3 1.725695 46.958557
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.102194672723698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4346 %
|
||
|
||
Double Excitation Contribution : 2.5654 %
|
||
|
||
||T1||/||T2|| : 6.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.967344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032931 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044935 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032565 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032695 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.051081 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.032034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1314 %
|
||
|
||
Double Excitation Contribution : 4.8686 %
|
||
|
||
||T1||/||T2|| : 4.4204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.950527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052741 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.084640 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063301 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044379 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062915 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.061240 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.195071
|
||
|
||
Printed all double excitations greater than 0.044130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0717 %
|
||
|
||
Double Excitation Contribution : 2.9283 %
|
||
|
||
||T1||/||T2|| : 5.7575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.978752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.048766 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.039302 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.057076 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.045772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197050
|
||
|
||
Printed all double excitations greater than 0.034225
|
||
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= 1.262288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608423 16.556041
|
||
2 1.262179 34.345641
|
||
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= 1.262179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608423 16.556041
|
||
2 1.262179 34.345639
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.565710879822944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4524 %
|
||
|
||
Double Excitation Contribution : 2.5476 %
|
||
|
||
||T1||/||T2|| : 6.1849
|
||
|
||
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 | 13 | | 0.967545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032792 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044813 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032418 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032529 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050756 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.197436
|
||
|
||
Printed all double excitations greater than 0.031922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2093 %
|
||
|
||
Double Excitation Contribution : 4.7907 %
|
||
|
||
||T1||/||T2|| : 4.4580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.951191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052342 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.083723 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.062525 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044031 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061896 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.060611 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195150
|
||
|
||
Printed all double excitations greater than 0.043775
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608422 16.556015
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.219467556377651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4730 %
|
||
|
||
Double Excitation Contribution : 2.5270 %
|
||
|
||
||T1||/||T2|| : 6.2107
|
||
|
||
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 | 13 | | 0.967769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032632 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044671 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032256 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032341 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050370 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.197457
|
||
|
||
Printed all double excitations greater than 0.031793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.697328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5374001281 14.6234013592
|
||
2 1.2321152354 33.5275610604
|
||
3 1.6958970100 46.1477051188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.290489810696755
|
||
@@ 2 2 -197.595774703397893
|
||
@@ 2 3 -197.131992928792442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1759 % / 0.6124 %
|
||
|
||
||T1||/||T2|| : 11.2184
|
||
|
||
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 | 13 | | 0.970472 |
|
||
| 5 6 | 2 1 | 14 | | -0.216732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027387 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024452 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 1.1029 %
|
||
|
||
||T1||/||T2|| : 8.4046
|
||
|
||
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 | 13 | | 0.210441 |
|
||
| 5 6 | 2 1 | 14 | | 0.956271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027392 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024493 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024339 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033481 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024271 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.029553 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.030029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 0.7025 %
|
||
|
||
||T1||/||T2|| : 10.6368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.965071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.030852 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021469 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.021448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018720
|
||
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= 1.695897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537399 14.623378
|
||
2 1.232113 33.527498
|
||
3 1.695897 46.147697
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.131993232102332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1759 % / 0.6124 %
|
||
|
||
||T1||/||T2|| : 11.2184
|
||
|
||
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 | 13 | | 0.970473 |
|
||
| 5 6 | 2 1 | 14 | | -0.216730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027387 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024452 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 1.1029 %
|
||
|
||
||T1||/||T2|| : 8.4046
|
||
|
||
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 | 13 | | 0.210437 |
|
||
| 5 6 | 2 1 | 14 | | 0.956272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027392 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024493 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024339 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033481 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024271 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.029553 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.030029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 0.7025 %
|
||
|
||
||T1||/||T2|| : 10.6368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.965071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.030852 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021469 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.021448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018720
|
||
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= 1.232113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537367 14.622508
|
||
2 1.231979 33.523866
|
||
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= 1.231979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537367 14.622506
|
||
2 1.231979 33.523861
|
||
|
||
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 -197.595910683621128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1749 % / 0.6077 %
|
||
|
||
||T1||/||T2|| : 11.2602
|
||
|
||
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 | 13 | | 0.970632 |
|
||
| 5 6 | 2 1 | 14 | | -0.216159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027255 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024252 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.017692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2890 % / 1.0853 %
|
||
|
||
||T1||/||T2|| : 8.4715
|
||
|
||
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 | 13 | | 0.209322 |
|
||
| 5 6 | 2 1 | 14 | | 0.956723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027133 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024206 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024012 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033079 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024116 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.028981 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.029720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198621
|
||
|
||
|
||
Printed all double excitations greater than 0.023446
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537365 14.622434
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.290525358696925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 0.6018 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.970818 |
|
||
| 5 6 | 2 1 | 14 | | -0.215501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027090 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.023995 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.727211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6084523163 16.5568297515
|
||
2 1.2622887932 34.3486253346
|
||
3 1.7256950708 46.9585516009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.219437622489721
|
||
@@ 3 2 -197.565601145599601
|
||
@@ 3 3 -197.102194867954296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4346 %
|
||
|
||
Double Excitation Contribution : 2.5654 %
|
||
|
||
||T1||/||T2|| : 6.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.967343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032931 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044935 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032695 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.051081 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042629 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.032034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1314 %
|
||
|
||
Double Excitation Contribution : 4.8686 %
|
||
|
||
||T1||/||T2|| : 4.4204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.950526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044379 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062915 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063301 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.084640 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052741 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047665 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.061240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.195071
|
||
|
||
Printed all double excitations greater than 0.044130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0717 %
|
||
|
||
Double Excitation Contribution : 2.9283 %
|
||
|
||
||T1||/||T2|| : 5.7575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.978752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.039302 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.048766 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.057076 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.045772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197050
|
||
|
||
Printed all double excitations greater than 0.034225
|
||
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= 1.725695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608452 16.556820
|
||
2 1.262288 34.348597
|
||
3 1.725695 46.958557
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.102194672723726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4346 %
|
||
|
||
Double Excitation Contribution : 2.5654 %
|
||
|
||
||T1||/||T2|| : 6.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.967344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032931 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044935 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032695 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.051081 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042629 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.032034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1314 %
|
||
|
||
Double Excitation Contribution : 4.8686 %
|
||
|
||
||T1||/||T2|| : 4.4204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.950527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044379 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062915 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063301 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.084640 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052741 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047665 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.061240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.195071
|
||
|
||
Printed all double excitations greater than 0.044130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0717 %
|
||
|
||
Double Excitation Contribution : 2.9283 %
|
||
|
||
||T1||/||T2|| : 5.7575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.978752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.039302 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.048766 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.057076 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.045772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197050
|
||
|
||
Printed all double excitations greater than 0.034225
|
||
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= 1.262288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608423 16.556041
|
||
2 1.262179 34.345641
|
||
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= 1.262179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608423 16.556041
|
||
2 1.262179 34.345639
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.565710879822944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4524 %
|
||
|
||
Double Excitation Contribution : 2.5476 %
|
||
|
||
||T1||/||T2|| : 6.1849
|
||
|
||
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 | 14 | | 0.967545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032792 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044813 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032529 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050756 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042449 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.197436
|
||
|
||
Printed all double excitations greater than 0.031922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2093 %
|
||
|
||
Double Excitation Contribution : 4.7907 %
|
||
|
||
||T1||/||T2|| : 4.4580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.951191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044031 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061896 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.062525 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.083723 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052342 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047177 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.060611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195150
|
||
|
||
Printed all double excitations greater than 0.043775
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.608422 16.556015
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.219467556377651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4730 %
|
||
|
||
Double Excitation Contribution : 2.5270 %
|
||
|
||
||T1||/||T2|| : 6.2107
|
||
|
||
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 | 14 | | 0.967769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032632 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044671 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032341 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050370 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042233 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.197457
|
||
|
||
Printed all double excitations greater than 0.031793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.697328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5374001281 14.6234013592
|
||
2 1.2321152354 33.5275610604
|
||
3 1.6958970100 46.1477051188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.290489810696727
|
||
@@ 3 2 -197.595774703397893
|
||
@@ 3 3 -197.131992928792442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1759 % / 0.6124 %
|
||
|
||
||T1||/||T2|| : 11.2184
|
||
|
||
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 | 14 | | 0.970472 |
|
||
| 5 7 | 2 1 | 15 | | -0.216732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024452 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021440 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 1.1029 %
|
||
|
||
||T1||/||T2|| : 8.4046
|
||
|
||
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 | 14 | | 0.210441 |
|
||
| 5 7 | 2 1 | 15 | | 0.956271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024271 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.029553 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033481 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024493 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027392 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024339 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.030029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 0.7025 %
|
||
|
||
||T1||/||T2|| : 10.6368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.965071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.030852 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021469 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.021448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018720
|
||
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= 1.695897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537399 14.623378
|
||
2 1.232113 33.527498
|
||
3 1.695897 46.147697
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.131993232102360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1759 % / 0.6124 %
|
||
|
||
||T1||/||T2|| : 11.2184
|
||
|
||
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 | 14 | | 0.970473 |
|
||
| 5 7 | 2 1 | 15 | | -0.216730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024452 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021440 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 1.1029 %
|
||
|
||
||T1||/||T2|| : 8.4046
|
||
|
||
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 | 14 | | 0.210437 |
|
||
| 5 7 | 2 1 | 15 | | 0.956272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024271 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.029553 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033481 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024493 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027392 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024339 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.030029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 0.7025 %
|
||
|
||
||T1||/||T2|| : 10.6368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.965071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.030852 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021469 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.021448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018720
|
||
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= 1.232113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537367 14.622508
|
||
2 1.231979 33.523866
|
||
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= 1.231979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537367 14.622506
|
||
2 1.231979 33.523861
|
||
|
||
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 -197.595910683621128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1749 % / 0.6077 %
|
||
|
||
||T1||/||T2|| : 11.2602
|
||
|
||
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 | 14 | | 0.970632 |
|
||
| 5 7 | 2 1 | 15 | | -0.216159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024252 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021348 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.017692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2890 % / 1.0853 %
|
||
|
||
||T1||/||T2|| : 8.4715
|
||
|
||
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 | 14 | | 0.209322 |
|
||
| 5 7 | 2 1 | 15 | | 0.956723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024116 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.028981 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033079 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024206 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027133 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024012 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.029720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198621
|
||
|
||
|
||
Printed all double excitations greater than 0.023446
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537365 14.622434
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.290525358696925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 0.6018 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.970818 |
|
||
| 5 7 | 2 1 | 15 | | -0.215501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.023995 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021232 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.484052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2079146617 32.8690299537
|
||
2 1.4682853339 39.9540763510
|
||
3 1.4819941169 40.3271113111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.619975277010809
|
||
@@ 4 2 -197.359604604846282
|
||
@@ 4 3 -197.345895821888405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8648 %
|
||
|
||
Double Excitation Contribution : 99.1352 %
|
||
|
||
||T1||/||T2|| : 0.0934
|
||
|
||
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 | 10 | | -0.065088 |
|
||
| 7 6 | 1 1 | 8 | | -0.065088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.018599
|
||
|
||
Printed all double excitations greater than 0.199133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9511 %
|
||
|
||
Double Excitation Contribution : 2.0489 %
|
||
|
||
||T1||/||T2|| : 6.9143
|
||
|
||
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 | 10 | | -0.680394 |
|
||
| 7 6 | 1 1 | 8 | | 0.680394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 |
|
||
| 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 |
|
||
| 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.197941
|
||
|
||
Printed all double excitations greater than 0.005726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7024 %
|
||
|
||
Double Excitation Contribution : 3.2976 %
|
||
|
||
||T1||/||T2|| : 5.4153
|
||
|
||
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 | 10 | | 0.681013 |
|
||
| 7 6 | 1 1 | 8 | | 0.681013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.094737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.196675
|
||
|
||
Printed all double excitations greater than 0.036319
|
||
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= 1.481994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.207971 32.870573
|
||
2 1.468285 39.954055
|
||
3 1.481994 40.327108
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.345895952516884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8652 %
|
||
|
||
Double Excitation Contribution : 99.1348 %
|
||
|
||
||T1||/||T2|| : 0.0934
|
||
|
||
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 | 10 | | -0.065104 |
|
||
| 7 6 | 1 1 | 8 | | -0.065104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.018603
|
||
|
||
Printed all double excitations greater than 0.199133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9511 %
|
||
|
||
Double Excitation Contribution : 2.0489 %
|
||
|
||
||T1||/||T2|| : 6.9143
|
||
|
||
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 | 10 | | -0.680394 |
|
||
| 7 6 | 1 1 | 8 | | 0.680394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 |
|
||
| 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 |
|
||
| 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.197941
|
||
|
||
Printed all double excitations greater than 0.005726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7021 %
|
||
|
||
Double Excitation Contribution : 3.2979 %
|
||
|
||
||T1||/||T2|| : 5.4150
|
||
|
||
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 | 10 | | 0.681011 |
|
||
| 7 6 | 1 1 | 8 | | 0.681011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.094755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.196674
|
||
|
||
Printed all double excitations greater than 0.036320
|
||
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= 1.468285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.208347 32.880808
|
||
2 1.468279 39.953916
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.359610488951375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8667 %
|
||
|
||
Double Excitation Contribution : 99.1333 %
|
||
|
||
||T1||/||T2|| : 0.0935
|
||
|
||
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 | 10 | | -0.065164 |
|
||
| 7 6 | 1 1 | 8 | | -0.065164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
Printed all single excitations greater than 0.018620
|
||
|
||
Printed all double excitations greater than 0.199131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9511 %
|
||
|
||
Double Excitation Contribution : 2.0489 %
|
||
|
||
||T1||/||T2|| : 6.9143
|
||
|
||
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 | 10 | | -0.680394 |
|
||
| 7 6 | 1 1 | 8 | | 0.680394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 |
|
||
| 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 |
|
||
| 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.197941
|
||
|
||
Printed all double excitations greater than 0.005726
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.215064 33.063563
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.215064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.214899 33.059097
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.214899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.214904 33.059206
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.612986428598873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9183 %
|
||
|
||
Double Excitation Contribution : 99.0817 %
|
||
|
||
||T1||/||T2|| : 0.0963
|
||
|
||
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 | 10 | | -0.067110 |
|
||
| 7 6 | 1 1 | 8 | | -0.067110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.936261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
Printed all single excitations greater than 0.019166
|
||
|
||
Printed all double excitations greater than 0.199080
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.471688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1661160166 31.7316309623
|
||
2 1.4226583301 38.7125024210
|
||
3 1.4698980362 39.9979602113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.661773922117646
|
||
@@ 4 2 -197.405231608620056
|
||
@@ 4 3 -197.357991902606216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2116 % / 97.0237 %
|
||
|
||
||T1||/||T2|| : 0.1686
|
||
|
||
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 | 10 | | 0.116041 |
|
||
| 7 6 | 1 1 | 8 | | -0.116041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.033255
|
||
|
||
|
||
Printed all double excitations greater than 0.197216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 0.4195 %
|
||
|
||
||T1||/||T2|| : 13.3553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.221233 |
|
||
| 3 2 | 1 1 | 3 | | 0.221233 |
|
||
| 6 7 | 1 1 | 10 | | 0.669441 |
|
||
| 7 6 | 1 1 | 8 | | 0.669441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005546 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004212 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005282 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008853 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002995 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005700 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005000 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004651 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004346 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003247 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005546 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004651 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004346 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005000 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008008 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005788 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004212 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005282 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008853 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002995 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005700 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003247 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005788 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008008 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003816 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003816 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003671 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004137 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003671 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003447 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004640 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003523 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004640 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003447 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003523 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011233 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009675 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007142 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003169 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007573 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006287 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006557 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005679 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003567 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003431 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005573 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003851 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003169 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005679 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003567 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003431 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005573 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003851 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007142 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007573 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006287 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009675 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011233 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006557 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005058 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003369 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003818 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005058 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003369 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003818 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003641 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003244 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003641 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011180 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010828 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005779 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003884 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007709 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007981 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003622 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008992 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011010 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003800 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012056 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012056 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006530 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003884 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007709 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006530 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007981 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003622 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011180 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010828 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008992 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011010 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005779 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003800 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003772 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005456 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003046 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003966 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011154 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003772 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005706 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011154 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005706 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005456 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003046 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.002987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1838 % / 0.7661 %
|
||
|
||
||T1||/||T2|| : 10.2115
|
||
|
||
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 | 10 | | -0.683012 |
|
||
| 7 6 | 1 1 | 8 | | 0.683012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.043631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019492
|
||
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= 1.469898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.166169 31.733082
|
||
2 1.422658 38.712481
|
||
3 1.469897 39.997942
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.357992562376950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2116 % / 97.0225 %
|
||
|
||
||T1||/||T2|| : 0.1687
|
||
|
||
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 | 10 | | 0.116066 |
|
||
| 7 6 | 1 1 | 8 | | -0.116066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.033262
|
||
|
||
|
||
Printed all double excitations greater than 0.197215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 0.4195 %
|
||
|
||
||T1||/||T2|| : 13.3553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.221233 |
|
||
| 3 2 | 1 1 | 3 | | 0.221233 |
|
||
| 6 7 | 1 1 | 10 | | 0.669441 |
|
||
| 7 6 | 1 1 | 8 | | 0.669441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005546 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004212 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005282 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008853 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002995 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005700 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005000 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004651 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004346 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003247 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005546 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004651 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004346 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005000 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008008 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005788 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004212 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005282 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008853 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002995 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005700 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003247 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005788 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008008 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003816 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003816 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003671 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004137 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003671 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003447 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004640 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003523 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004640 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003447 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003523 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011233 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009675 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007142 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003169 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007573 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006287 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006557 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005679 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003567 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003431 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005573 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003851 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003169 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005679 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003567 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003431 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005573 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003851 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007142 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007573 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006287 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009675 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011233 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006557 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005058 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003369 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003818 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005058 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003369 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003818 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003641 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003244 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003641 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011180 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010828 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005779 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003884 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007709 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007981 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003622 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008992 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011010 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003800 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012056 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012056 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006530 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003884 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007709 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006530 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007981 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003622 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011180 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010828 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008992 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011010 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005779 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003800 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003772 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005456 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003046 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003966 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011154 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003772 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005706 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011154 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005706 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005456 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003046 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.002987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1838 % / 0.7661 %
|
||
|
||
||T1||/||T2|| : 10.2112
|
||
|
||
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 | 10 | | -0.683011 |
|
||
| 7 6 | 1 1 | 8 | | 0.683011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.043638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019493
|
||
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= 1.422658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.167561 31.770953
|
||
2 1.422656 38.712444
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.405233749432540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2116 % / 96.9932 %
|
||
|
||
||T1||/||T2|| : 0.1696
|
||
|
||
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 | 10 | | 0.116692 |
|
||
| 7 6 | 1 1 | 8 | | -0.116692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.033438
|
||
|
||
|
||
Printed all double excitations greater than 0.197185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.4192 %
|
||
|
||
||T1||/||T2|| : 13.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.221200 |
|
||
| 3 2 | 1 1 | 3 | | 0.221200 |
|
||
| 6 7 | 1 1 | 10 | | 0.669454 |
|
||
| 7 6 | 1 1 | 8 | | 0.669454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005545 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004208 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005281 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008842 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002988 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005694 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004999 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004650 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004345 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003246 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005545 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004650 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004345 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004999 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008007 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005787 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004208 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005281 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008842 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002988 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005694 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003246 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005787 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008007 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003815 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003815 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003670 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004136 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003670 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003444 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004633 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003522 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004633 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003444 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003522 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011231 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009670 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007140 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003168 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007566 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006282 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006558 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005678 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003565 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003430 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005570 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003850 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003168 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005678 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003565 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003430 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005570 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003850 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007140 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007566 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006282 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009670 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011231 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006558 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005056 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003368 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003817 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005056 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003368 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003817 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003639 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003243 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003639 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011174 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010822 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005777 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003883 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007706 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007974 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003621 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008988 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011007 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003797 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012050 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012050 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006528 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003883 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007706 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006528 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007974 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003621 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011174 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010822 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008988 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011007 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005777 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003797 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003768 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005450 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003045 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003962 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011140 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003768 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005699 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011140 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005699 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005450 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003045 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.002985
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.167561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.174591 31.962254
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.174591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.174410 31.957326
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.174410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.174415 31.957451
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.653475202584872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2113 % / 96.8319 %
|
||
|
||
||T1||/||T2|| : 0.1746
|
||
|
||
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 | 10 | | 0.120078 |
|
||
| 7 6 | 1 1 | 8 | | -0.120078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.933076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.034390
|
||
|
||
|
||
Printed all double excitations greater than 0.197021
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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= 1.423911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0753506736 29.2617803391
|
||
2 1.3098550649 35.6429694301
|
||
3 1.4240720477 38.7509716314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.752539265185334
|
||
@@ 5 2 -197.518034873868999
|
||
@@ 5 3 -197.403817891105746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8642 %
|
||
|
||
Double Excitation Contribution : 3.1358 %
|
||
|
||
||T1||/||T2|| : 5.5579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.949168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077775 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040298 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.071063 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.196839
|
||
|
||
Printed all double excitations greater than 0.035416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4936 %
|
||
|
||
Double Excitation Contribution : 2.5064 %
|
||
|
||
||T1||/||T2|| : 6.2368
|
||
|
||
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 | 22 | | -0.694631 |
|
||
| 3 7 | 1 1 | 24 | | 0.694631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047125 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197478
|
||
|
||
Printed all double excitations greater than 0.031663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1157 %
|
||
|
||
Double Excitation Contribution : 3.8843 %
|
||
|
||
||T1||/||T2|| : 4.9744
|
||
|
||
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 | 22 | | 0.630988 |
|
||
| 3 7 | 1 1 | 24 | | 0.630988 |
|
||
| 5 1 | 1 2 | 7 | | -0.211299 |
|
||
| 5 1 | 2 2 | 8 | | -0.293706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.042125 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.042125 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045848 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045848 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.054048 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.054048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196077
|
||
|
||
Printed all double excitations greater than 0.039417
|
||
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= 1.424072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.075351 29.261780
|
||
2 1.309855 35.642971
|
||
3 1.424072 38.750974
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.403817805026222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8642 %
|
||
|
||
Double Excitation Contribution : 3.1358 %
|
||
|
||
||T1||/||T2|| : 5.5579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.949168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077775 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040298 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.071063 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.196839
|
||
|
||
Printed all double excitations greater than 0.035416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4936 %
|
||
|
||
Double Excitation Contribution : 2.5064 %
|
||
|
||
||T1||/||T2|| : 6.2368
|
||
|
||
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 | 22 | | -0.694631 |
|
||
| 3 7 | 1 1 | 24 | | 0.694631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047125 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197478
|
||
|
||
Printed all double excitations greater than 0.031663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.7510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1157 %
|
||
|
||
Double Excitation Contribution : 3.8843 %
|
||
|
||
||T1||/||T2|| : 4.9744
|
||
|
||
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 | 22 | | 0.630988 |
|
||
| 3 7 | 1 1 | 24 | | 0.630988 |
|
||
| 5 1 | 1 2 | 7 | | -0.211300 |
|
||
| 5 1 | 2 2 | 8 | | -0.293706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.042125 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.042125 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045848 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045848 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.054048 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.054048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196077
|
||
|
||
Printed all double excitations greater than 0.039417
|
||
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= 1.309855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.075384 29.262678
|
||
2 1.309846 35.642731
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.518043637595525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8712 %
|
||
|
||
Double Excitation Contribution : 3.1288 %
|
||
|
||
||T1||/||T2|| : 5.5643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.949190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077622 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040235 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070969 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
Printed all double excitations greater than 0.035377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5019 %
|
||
|
||
Double Excitation Contribution : 2.4981 %
|
||
|
||
||T1||/||T2|| : 6.2475
|
||
|
||
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 | 22 | | -0.694669 |
|
||
| 3 7 | 1 1 | 24 | | 0.694669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047066 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197486
|
||
|
||
Printed all double excitations greater than 0.031611
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.075384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.075450 29.264480
|
||
|
||
Converged root to diff. -0.000066 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.752440045587917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8847 %
|
||
|
||
Double Excitation Contribution : 3.1153 %
|
||
|
||
||T1||/||T2|| : 5.5767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.949229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077312 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040112 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070795 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.035988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
Printed all double excitations greater than 0.035301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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= 1.263414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9319039081 25.3583952911
|
||
2 1.2032291070 32.7415295233
|
||
3 1.2632729087 34.3754044797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.895986030623305
|
||
@@ 5 2 -197.624660831756614
|
||
@@ 5 3 -197.564617030097196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1529 % / 0.5106 %
|
||
|
||
||T1||/||T2|| : 12.2364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.967741 |
|
||
| 5 1 | 2 2 | 8 | | -0.226239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.016290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 0.4353 %
|
||
|
||
||T1||/||T2|| : 12.7968
|
||
|
||
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 | 22 | | 0.681526 |
|
||
| 3 7 | 1 1 | 24 | | 0.681526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016790 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.015581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1934 % / 0.6082 %
|
||
|
||
||T1||/||T2|| : 11.1246
|
||
|
||
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 | 22 | | 0.696154 |
|
||
| 3 7 | 1 1 | 24 | | -0.696154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.021538 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.021538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017906
|
||
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= 1.263273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931904 25.358395
|
||
2 1.203229 32.741528
|
||
3 1.263273 34.375402
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.564617108580620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1529 % / 0.5106 %
|
||
|
||
||T1||/||T2|| : 12.2364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.967741 |
|
||
| 5 1 | 2 2 | 8 | | -0.226239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.016290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 0.4353 %
|
||
|
||
||T1||/||T2|| : 12.7968
|
||
|
||
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 | 22 | | 0.681526 |
|
||
| 3 7 | 1 1 | 24 | | 0.681526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016790 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.199392
|
||
|
||
|
||
Printed all double excitations greater than 0.015581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1934 % / 0.6082 %
|
||
|
||
||T1||/||T2|| : 11.1246
|
||
|
||
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 | 22 | | 0.696154 |
|
||
| 3 7 | 1 1 | 24 | | -0.696154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.021538 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.021538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017906
|
||
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= 1.203229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931920 25.358840
|
||
2 1.203222 32.741346
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.624667570143998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.5102 %
|
||
|
||
||T1||/||T2|| : 12.2408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.967750 |
|
||
| 5 1 | 2 2 | 8 | | -0.226211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.016285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1714 % / 0.4349 %
|
||
|
||
||T1||/||T2|| : 12.8034
|
||
|
||
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 | 22 | | 0.681535 |
|
||
| 3 7 | 1 1 | 24 | | 0.681535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016781 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.199393
|
||
|
||
|
||
Printed all double excitations greater than 0.015573
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931986 25.360640
|
||
|
||
Converged root to diff. -0.000066 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.895903528039497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 0.5085 %
|
||
|
||
||T1||/||T2|| : 12.2605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.967811 |
|
||
| 5 1 | 2 2 | 8 | | -0.225996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.016259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.464724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0150328805 27.6204496969
|
||
2 1.3402115284 36.4690108230
|
||
3 1.4648335794 39.8601493332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.812857058266445
|
||
@@ 6 2 -197.487678410321536
|
||
@@ 6 3 -197.363056359344398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4009 %
|
||
|
||
Double Excitation Contribution : 5.5991 %
|
||
|
||
||T1||/||T2|| : 4.1061
|
||
|
||
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 | 5 | | 0.950221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075346 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.120380 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069805 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080503 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0719 %
|
||
|
||
Double Excitation Contribution : 3.9281 %
|
||
|
||
||T1||/||T2|| : 4.9455
|
||
|
||
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 | 14 | | 0.962585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054927 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049531 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045926 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066958 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196033
|
||
|
||
Printed all double excitations greater than 0.039639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3453 %
|
||
|
||
Double Excitation Contribution : 3.6547 %
|
||
|
||
||T1||/||T2|| : 5.1344
|
||
|
||
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 | 15 | | 0.955466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069811 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.046298 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.047316 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
Printed all double excitations greater than 0.038235
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.464834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.015033 27.620450
|
||
2 1.340212 36.469012
|
||
3 1.464834 39.860150
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.363056323498256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4009 %
|
||
|
||
Double Excitation Contribution : 5.5991 %
|
||
|
||
||T1||/||T2|| : 4.1061
|
||
|
||
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 | 5 | | 0.950221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075346 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.120380 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069805 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080503 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0719 %
|
||
|
||
Double Excitation Contribution : 3.9281 %
|
||
|
||
||T1||/||T2|| : 4.9455
|
||
|
||
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 | 14 | | 0.962585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054927 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049531 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045926 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066958 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196033
|
||
|
||
Printed all double excitations greater than 0.039639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3453 %
|
||
|
||
Double Excitation Contribution : 3.6547 %
|
||
|
||
||T1||/||T2|| : 5.1344
|
||
|
||
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 | 15 | | 0.955466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069811 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.046298 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.047316 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
Printed all double excitations greater than 0.038235
|
||
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= 1.340212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.015031 27.620387
|
||
2 1.340180 36.468153
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.487709924874338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4247 %
|
||
|
||
Double Excitation Contribution : 5.5753 %
|
||
|
||
||T1||/||T2|| : 4.1154
|
||
|
||
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 | 5 | | 0.950368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075254 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.119882 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069662 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080317 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194345
|
||
|
||
Printed all double excitations greater than 0.047224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0929 %
|
||
|
||
Double Excitation Contribution : 3.9071 %
|
||
|
||
||T1||/||T2|| : 4.9592
|
||
|
||
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 | 14 | | 0.962692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054377 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049425 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045853 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066605 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196054
|
||
|
||
Printed all double excitations greater than 0.039533
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.015031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.015029 27.620347
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.812860848299465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4820 %
|
||
|
||
Double Excitation Contribution : 5.5180 %
|
||
|
||
||T1||/||T2|| : 4.1379
|
||
|
||
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 | 5 | | 0.950724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075038 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.118694 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069326 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.079854 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194404
|
||
|
||
Printed all double excitations greater than 0.046981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.414771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9580258406 26.0692092310
|
||
2 1.3283357902 36.1458555476
|
||
3 1.4148755575 38.5007224047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.869864098183172
|
||
@@ 6 2 -197.499554148536276
|
||
@@ 6 3 -197.413014381248956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 1.0484 %
|
||
|
||
||T1||/||T2|| : 8.9023
|
||
|
||
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 | 5 | | 0.966764 |
|
||
| 5 2 | 2 1 | 6 | | -0.218040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048865 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033932 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024827 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037361 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 0.8323 %
|
||
|
||
||T1||/||T2|| : 9.7710
|
||
|
||
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 | 14 | | 0.978161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028094 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027832 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2572 % / 0.8832 %
|
||
|
||
||T1||/||T2|| : 9.3108
|
||
|
||
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 | 15 | | 0.961707 |
|
||
| 5 2 | 2 1 | 6 | | 0.203946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.047146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021358
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.414876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.958026 26.069212
|
||
2 1.328336 36.145858
|
||
3 1.414876 38.500725
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.413014301656688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 1.0484 %
|
||
|
||
||T1||/||T2|| : 8.9023
|
||
|
||
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 | 5 | | 0.966764 |
|
||
| 5 2 | 2 1 | 6 | | -0.218040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048865 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033932 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024827 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037361 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 0.8323 %
|
||
|
||
||T1||/||T2|| : 9.7710
|
||
|
||
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 | 14 | | 0.978161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028094 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027832 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2572 % / 0.8832 %
|
||
|
||
||T1||/||T2|| : 9.3108
|
||
|
||
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 | 15 | | 0.961707 |
|
||
| 5 2 | 2 1 | 6 | | 0.203946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.047146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021358
|
||
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= 1.328336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.958015 26.068917
|
||
2 1.328309 36.145136
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.499580609056864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 1.0452 %
|
||
|
||
||T1||/||T2|| : 8.9149
|
||
|
||
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 | 5 | | 0.966800 |
|
||
| 5 2 | 2 1 | 6 | | -0.217953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048709 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033884 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024808 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037296 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2037 % / 0.8297 %
|
||
|
||
||T1||/||T2|| : 9.7859
|
||
|
||
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 | 14 | | 0.978194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.027920 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027781 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020332
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.958015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.957980 26.067971
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.869909603288619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 1.0324 %
|
||
|
||
||T1||/||T2|| : 8.9654
|
||
|
||
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 | 5 | | 0.966959 |
|
||
| 5 2 | 2 1 | 6 | | -0.217536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048025 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033679 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024749 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037052 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.464724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0150328805 27.6204496969
|
||
2 1.3402115284 36.4690108230
|
||
3 1.4648335794 39.8601493332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.812857058266445
|
||
@@ 7 2 -197.487678410321536
|
||
@@ 7 3 -197.363056359344398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4009 %
|
||
|
||
Double Excitation Contribution : 5.5991 %
|
||
|
||
||T1||/||T2|| : 4.1061
|
||
|
||
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 | 6 | | 0.950221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075346 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.120380 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069805 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080503 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0719 %
|
||
|
||
Double Excitation Contribution : 3.9281 %
|
||
|
||
||T1||/||T2|| : 4.9455
|
||
|
||
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 | 15 | | 0.962585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054927 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049531 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066958 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045926 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196033
|
||
|
||
Printed all double excitations greater than 0.039639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3453 %
|
||
|
||
Double Excitation Contribution : 3.6547 %
|
||
|
||
||T1||/||T2|| : 5.1344
|
||
|
||
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 | 16 | | 0.955466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069811 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.046298 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.047316 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
Printed all double excitations greater than 0.038235
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.464834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.015033 27.620450
|
||
2 1.340212 36.469012
|
||
3 1.464834 39.860150
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.363056323498256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4009 %
|
||
|
||
Double Excitation Contribution : 5.5991 %
|
||
|
||
||T1||/||T2|| : 4.1061
|
||
|
||
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 | 6 | | 0.950221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075346 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.120380 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069805 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080503 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0719 %
|
||
|
||
Double Excitation Contribution : 3.9281 %
|
||
|
||
||T1||/||T2|| : 4.9455
|
||
|
||
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 | 15 | | 0.962585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054927 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049531 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066958 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045926 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196033
|
||
|
||
Printed all double excitations greater than 0.039639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3453 %
|
||
|
||
Double Excitation Contribution : 3.6547 %
|
||
|
||
||T1||/||T2|| : 5.1344
|
||
|
||
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 | 16 | | 0.955466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069811 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.046298 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.047316 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
Printed all double excitations greater than 0.038235
|
||
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= 1.340212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.015031 27.620387
|
||
2 1.340180 36.468153
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.487709924874338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4247 %
|
||
|
||
Double Excitation Contribution : 5.5753 %
|
||
|
||
||T1||/||T2|| : 4.1154
|
||
|
||
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 | 6 | | 0.950368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075254 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.119882 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069662 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080317 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194345
|
||
|
||
Printed all double excitations greater than 0.047224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0929 %
|
||
|
||
Double Excitation Contribution : 3.9071 %
|
||
|
||
||T1||/||T2|| : 4.9592
|
||
|
||
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 | 15 | | 0.962692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054377 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049425 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066605 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045853 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196054
|
||
|
||
Printed all double excitations greater than 0.039533
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.015031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.015029 27.620347
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.812860848299465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4820 %
|
||
|
||
Double Excitation Contribution : 5.5180 %
|
||
|
||
||T1||/||T2|| : 4.1379
|
||
|
||
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 | 6 | | 0.950724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075038 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.118694 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069326 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.079854 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194404
|
||
|
||
Printed all double excitations greater than 0.046981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.414771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9580258406 26.0692092310
|
||
2 1.3283357902 36.1458555476
|
||
3 1.4148755575 38.5007224047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.869864098183143
|
||
@@ 7 2 -197.499554148536276
|
||
@@ 7 3 -197.413014381248956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 1.0484 %
|
||
|
||
||T1||/||T2|| : 8.9023
|
||
|
||
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 | 6 | | 0.966764 |
|
||
| 5 3 | 2 1 | 7 | | -0.218040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048865 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033932 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024827 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037361 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 0.8323 %
|
||
|
||
||T1||/||T2|| : 9.7710
|
||
|
||
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 | 15 | | 0.978161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028094 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027832 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2572 % / 0.8832 %
|
||
|
||
||T1||/||T2|| : 9.3108
|
||
|
||
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 | 16 | | 0.961707 |
|
||
| 5 3 | 2 1 | 7 | | 0.203946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.047146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021358
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.414876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.958026 26.069212
|
||
2 1.328336 36.145858
|
||
3 1.414876 38.500725
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.413014301656688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 1.0484 %
|
||
|
||
||T1||/||T2|| : 8.9023
|
||
|
||
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 | 6 | | 0.966764 |
|
||
| 5 3 | 2 1 | 7 | | -0.218040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048865 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033932 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024827 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037361 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 0.8323 %
|
||
|
||
||T1||/||T2|| : 9.7710
|
||
|
||
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 | 15 | | 0.978161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028094 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027832 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2572 % / 0.8832 %
|
||
|
||
||T1||/||T2|| : 9.3108
|
||
|
||
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 | 16 | | 0.961707 |
|
||
| 5 3 | 2 1 | 7 | | 0.203946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.047146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021358
|
||
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= 1.328336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.958015 26.068917
|
||
2 1.328309 36.145136
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.499580609056864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 1.0452 %
|
||
|
||
||T1||/||T2|| : 8.9149
|
||
|
||
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 | 6 | | 0.966800 |
|
||
| 5 3 | 2 1 | 7 | | -0.217953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048709 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033884 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024808 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037296 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2037 % / 0.8297 %
|
||
|
||
||T1||/||T2|| : 9.7859
|
||
|
||
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 | 15 | | 0.978194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.027920 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027781 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020332
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.958015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.957980 26.067971
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.869909603288619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 1.0324 %
|
||
|
||
||T1||/||T2|| : 8.9654
|
||
|
||
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 | 6 | | 0.966959 |
|
||
| 5 3 | 2 1 | 7 | | -0.217536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048025 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033679 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024749 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037052 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.604267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3030035744 35.4565308909
|
||
2 1.3098724683 35.6434430003
|
||
3 1.4998009911 40.8116610075
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.524886364325511
|
||
@@ 8 2 -197.518017470484637
|
||
@@ 8 3 -197.328088947652930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0504 %
|
||
|
||
Double Excitation Contribution : 2.9496 %
|
||
|
||
||T1||/||T2|| : 5.7361
|
||
|
||
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 | 10 | | 0.692349 |
|
||
| 3 6 | 1 1 | 8 | | -0.692349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.057374 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.057374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197028
|
||
|
||
Printed all double excitations greater than 0.034349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4795 %
|
||
|
||
Double Excitation Contribution : 2.5205 %
|
||
|
||
||T1||/||T2|| : 6.2188
|
||
|
||
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 | 10 | | 0.694566 |
|
||
| 3 6 | 1 1 | 8 | | 0.694566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019708 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019708 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013063 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013063 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006927 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006927 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026963 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.027023 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.027023 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018143 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018143 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028516 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028516 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026963 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017655 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013433 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007159 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013433 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017655 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007159 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013931 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013931 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006546 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006546 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031263 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024657 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009293 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024657 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031263 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010480 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008697 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008697 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010480 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011439 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009129 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011439 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009129 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009293 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007112 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007112 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009371 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.023594 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009992 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007326 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009798 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007630 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011645 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009805 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009796 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008413 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010675 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012053 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006947 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007900 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008260 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007902 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007466 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007724 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009364 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021241 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008898 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021730 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007238 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007759 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006794 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009371 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.023594 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009798 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009992 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007326 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007630 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011645 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009796 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009805 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010675 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012053 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008413 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006947 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007900 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008260 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007466 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007724 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007902 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006794 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021241 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021730 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007759 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008898 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007238 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009364 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020385 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021520 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011775 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007095 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017013 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006710 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008925 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008146 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007095 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006710 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008925 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008146 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011775 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017013 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021520 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
Printed all double excitations greater than 0.006350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1216 %
|
||
|
||
Double Excitation Contribution : 98.8784 %
|
||
|
||
||T1||/||T2|| : 0.1065
|
||
|
||
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 | 10 | | 0.060913 |
|
||
| 3 6 | 1 1 | 8 | | -0.060913 |
|
||
| 6 3 | 1 1 | 5 | | 0.042309 |
|
||
| 7 2 | 1 1 | 3 | | -0.042309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.671104 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.671104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.021181
|
||
|
||
Printed all double excitations greater than 0.198875
|
||
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= 1.499801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.303000 35.456441
|
||
2 1.309862 35.643157
|
||
3 1.501619 40.861118
|
||
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= 1.501619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.303001 35.456457
|
||
2 1.309863 35.643176
|
||
3 1.501587 40.860274
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.326302464856610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0688 %
|
||
|
||
Double Excitation Contribution : 2.9312 %
|
||
|
||
||T1||/||T2|| : 5.7546
|
||
|
||
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 | 10 | | 0.692422 |
|
||
| 3 6 | 1 1 | 8 | | -0.692422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.056828 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.056828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197047
|
||
|
||
Printed all double excitations greater than 0.034242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4878 %
|
||
|
||
Double Excitation Contribution : 2.5122 %
|
||
|
||
||T1||/||T2|| : 6.2294
|
||
|
||
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 | 10 | | 0.694604 |
|
||
| 3 6 | 1 1 | 8 | | 0.694604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019699 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019699 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013048 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013048 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006927 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006927 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026895 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.027002 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.027002 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018127 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018127 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028456 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028456 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026895 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017649 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013429 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007148 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013429 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017649 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007148 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013925 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013925 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006539 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006539 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031227 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024626 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009291 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024626 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031227 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010442 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008664 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008664 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010442 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011435 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009127 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011435 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009127 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009291 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007112 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007112 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009363 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.023374 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009939 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007309 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009742 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007630 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011642 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009803 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009794 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008412 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010655 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012050 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006944 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007898 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008258 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007900 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007453 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007723 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009361 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021156 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008878 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021628 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007222 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007753 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006790 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009363 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.023374 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009742 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009939 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007309 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007630 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011642 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009794 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009803 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010655 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012050 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008412 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006944 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007898 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008258 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007453 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007723 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007900 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006790 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021156 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021628 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007753 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008878 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007222 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009361 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020370 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021495 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011770 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007093 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.016989 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006699 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008918 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008144 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007093 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006699 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008918 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008144 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011770 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016989 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021495 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.197472
|
||
|
||
Printed all double excitations greater than 0.006340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1111 %
|
||
|
||
Double Excitation Contribution : 98.8889 %
|
||
|
||
||T1||/||T2|| : 0.1060
|
||
|
||
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 | 10 | | 0.060411 |
|
||
| 3 6 | 1 1 | 8 | | -0.060411 |
|
||
| 6 3 | 1 1 | 5 | | 0.042408 |
|
||
| 7 2 | 1 1 | 3 | | -0.042408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.671067 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.671067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.021082
|
||
|
||
Printed all double excitations greater than 0.198886
|
||
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= 1.309863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.303000 35.456437
|
||
2 1.309847 35.642737
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.518043431250391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1004 %
|
||
|
||
Double Excitation Contribution : 2.8996 %
|
||
|
||
||T1||/||T2|| : 5.7869
|
||
|
||
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 | 10 | | 0.692547 |
|
||
| 3 6 | 1 1 | 8 | | -0.692547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.055896 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.055896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.197079
|
||
|
||
Printed all double excitations greater than 0.034056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5020 %
|
||
|
||
Double Excitation Contribution : 2.4980 %
|
||
|
||
||T1||/||T2|| : 6.2475
|
||
|
||
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 | 10 | | 0.694669 |
|
||
| 3 6 | 1 1 | 8 | | 0.694669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019683 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019683 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013020 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013020 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006928 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006928 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026781 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026964 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026964 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018095 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018095 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028358 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028358 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026781 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017638 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013421 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007130 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013421 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017638 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007130 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013912 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013912 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006525 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006525 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031165 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024571 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009285 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024571 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031165 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010380 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008607 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008607 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010380 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011429 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009123 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011429 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009123 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009285 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007109 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007109 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009352 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.022991 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009845 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007282 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009644 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007628 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011637 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009800 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009790 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008410 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010619 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012046 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006941 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007892 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008255 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007897 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007431 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007720 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009357 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021025 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008848 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021464 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007194 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007741 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006783 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009352 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.022991 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009644 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009845 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007282 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007628 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011637 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009790 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009800 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010619 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012046 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008410 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006941 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007892 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008255 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007431 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007720 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007897 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006783 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021025 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021464 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007741 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008848 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007194 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009357 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020345 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021452 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011761 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007090 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.016945 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006681 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008905 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008141 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007090 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006681 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008905 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008141 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011761 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016945 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021452 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.197486
|
||
|
||
Printed all double excitations greater than 0.006322
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.303000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.302998 35.456380
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.524891895599296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1004 %
|
||
|
||
Double Excitation Contribution : 2.8996 %
|
||
|
||
||T1||/||T2|| : 5.7869
|
||
|
||
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 | 10 | | 0.692547 |
|
||
| 3 6 | 1 1 | 8 | | -0.692547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.055896 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.055896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.197079
|
||
|
||
Printed all double excitations greater than 0.034056
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.610211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2632825783 34.3756676046
|
||
2 1.3031537564 35.4606175500
|
||
3 1.5062343965 40.9867228744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.564607360432547
|
||
@@ 8 2 -197.524736182362261
|
||
@@ 8 3 -197.321655542224477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1951 % / 0.6169 %
|
||
|
||
||T1||/||T2|| : 11.0521
|
||
|
||
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 | 10 | | 0.696086 |
|
||
| 3 6 | 1 1 | 8 | | 0.696086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.022065 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.022065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2494 % / 0.6641 %
|
||
|
||
||T1||/||T2|| : 10.4143
|
||
|
||
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 | 10 | | 0.699197 |
|
||
| 3 6 | 1 1 | 8 | | -0.699197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009779 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009779 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005389 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006370 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005389 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006370 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004087 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004087 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010932 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.013075 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013609 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013609 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008217 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008612 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008217 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008612 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014345 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014345 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010932 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.013075 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008664 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006294 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003983 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006294 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008664 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007054 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007054 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015585 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008722 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003850 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004611 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008722 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005499 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015585 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004142 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009734 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004142 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011785 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009734 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005797 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004621 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004501 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004705 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005797 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004621 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004501 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004611 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005114 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004918 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014464 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014494 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005685 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003921 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011326 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005450 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003916 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005972 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004937 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005961 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004937 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004287 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010917 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004287 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004103 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003924 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004025 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003924 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010571 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010965 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003901 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004372 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013884 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011917 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004759 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003865 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004090 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005114 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004918 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014464 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011326 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014494 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005450 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005685 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003921 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003916 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005972 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005961 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004937 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004937 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010917 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004287 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004287 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004103 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004025 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003924 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003924 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010965 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011917 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004090 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004372 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003865 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003983 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012012 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005499 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011094 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004705 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011785 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005359 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004231 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003850 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004689 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004142 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004689 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004142 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005359 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004231 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011094 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.003823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2106 % / 96.5561 %
|
||
|
||
||T1||/||T2|| : 0.1828
|
||
|
||
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 | 10 | | 0.085392 |
|
||
| 3 6 | 1 1 | 8 | | 0.085392 |
|
||
| 6 3 | 1 1 | 5 | | 0.091667 |
|
||
| 7 2 | 1 1 | 3 | | 0.091667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663157 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.663157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.035963
|
||
|
||
|
||
Printed all double excitations greater than 0.196740
|
||
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= 1.506234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.263281 34.375617
|
||
2 1.303147 35.460444
|
||
3 1.508032 41.035650
|
||
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= 1.508032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.263282 34.375645
|
||
2 1.303149 35.460483
|
||
3 1.508002 41.034831
|
||
|
||
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.319887616672673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 0.6143 %
|
||
|
||
||T1||/||T2|| : 11.0742
|
||
|
||
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 | 10 | | 0.696106 |
|
||
| 3 6 | 1 1 | 8 | | 0.696106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021899 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.017987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2485 % / 0.6614 %
|
||
|
||
||T1||/||T2|| : 10.4356
|
||
|
||
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 | 10 | | 0.699219 |
|
||
| 3 6 | 1 1 | 8 | | -0.699219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009775 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009775 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005385 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006361 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005385 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006361 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004086 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004086 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010897 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.013042 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013598 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013598 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008210 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008605 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008210 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008605 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014315 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014315 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010897 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.013042 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008660 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006291 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003975 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006291 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008660 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007051 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007051 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015567 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008708 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003848 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004609 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008708 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005493 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015567 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004141 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009712 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004141 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011762 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009712 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005795 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004618 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004500 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004704 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005795 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004618 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004500 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004609 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005113 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004914 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014429 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014335 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005650 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003910 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011315 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005414 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003915 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005971 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004936 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005958 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004936 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004287 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010896 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004287 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004103 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003925 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004017 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003925 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010519 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010917 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003890 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004362 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013818 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011854 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004747 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003856 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004085 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005113 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004914 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014429 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011315 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014335 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005414 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005650 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003910 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003915 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005971 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005958 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004936 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004936 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010896 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004287 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004287 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004103 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004017 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003925 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003925 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010917 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011854 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004085 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004362 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003856 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003975 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012002 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005493 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011080 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004704 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011762 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005356 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004221 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003848 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004686 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004141 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004686 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004141 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005356 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004221 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011080 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.003816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2105 % / 96.5643 %
|
||
|
||
||T1||/||T2|| : 0.1826
|
||
|
||
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 | 10 | | 0.084777 |
|
||
| 3 6 | 1 1 | 8 | | 0.084777 |
|
||
| 6 3 | 1 1 | 5 | | 0.092010 |
|
||
| 7 2 | 1 1 | 3 | | 0.092010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663114 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.663114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.035918
|
||
|
||
|
||
Printed all double excitations greater than 0.196748
|
||
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= 1.303149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.263273 34.375417
|
||
2 1.303140 35.460232
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.524750357997590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1936 % / 0.6092 %
|
||
|
||
||T1||/||T2|| : 11.1159
|
||
|
||
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 | 10 | | 0.696148 |
|
||
| 3 6 | 1 1 | 8 | | 0.696148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021610 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199196
|
||
|
||
|
||
Printed all double excitations greater than 0.017920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2468 % / 0.6564 %
|
||
|
||
||T1||/||T2|| : 10.4745
|
||
|
||
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 | 10 | | 0.699261 |
|
||
| 3 6 | 1 1 | 8 | | -0.699261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009767 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009767 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005376 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006345 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005376 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006345 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004086 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004086 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010836 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.012982 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013576 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013576 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008194 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008590 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008194 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008590 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014260 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014260 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010836 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.012982 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008653 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006285 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003958 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006285 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008653 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007044 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007044 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015534 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008681 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003845 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004606 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008681 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005481 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015534 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004139 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009672 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004139 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011723 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009672 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005791 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004613 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004498 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004703 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005791 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004613 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004498 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004606 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005112 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004906 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014371 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014034 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005582 |
|
||
| 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003891 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011294 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005345 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003915 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005968 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004935 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005949 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004935 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004286 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010856 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004286 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004102 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003925 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004003 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003925 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010430 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010842 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003873 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004348 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013702 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011749 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004728 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003838 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004076 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005112 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004906 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014371 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011294 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014034 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005345 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005582 |
|
||
| 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003891 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003915 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005968 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005949 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004935 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004935 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010856 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004286 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004286 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004102 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004003 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003925 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003925 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010842 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011749 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004076 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004348 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003838 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003958 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011982 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005481 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011055 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004703 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011723 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005351 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004202 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003845 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004679 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004139 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004679 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004139 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005351 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004202 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011055 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.003802
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.263273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.263272 34.375380
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.564617913324582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.3754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1934 % / 0.6088 %
|
||
|
||
||T1||/||T2|| : 11.1202
|
||
|
||
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 | 10 | | 0.696153 |
|
||
| 3 6 | 1 1 | 8 | | 0.696153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021599 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199196
|
||
|
||
|
||
Printed all double excitations greater than 0.017913
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.4605857228
|
||
Total MP2 energy: -198.8147794478
|
||
Total CC2 energy: -198.8159386514
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3989766 | 38.06809 | 307039.880 | 96.45 |
|
||
| ^1Ag | 2 | 1.4809761 | 40.29941 | 325036.673 | 98.36 |
|
||
| ^1Ag | 3 | 1.5988424 | 43.50671 | 350905.336 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2921982 | 35.16250 | 283604.715 | 99.39 |
|
||
| ^3Ag | 2 | 1.3887822 | 37.79069 | 304802.457 | 99.42 |
|
||
| ^3Ag | 3 | 1.4251411 | 38.78006 | 312782.316 | 99.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6082017 | 16.55001 | 133484.835 | 98.07 |
|
||
| ^1B3u | 2 | 1.2660000 | 34.44961 | 277854.884 | 97.05 |
|
||
| ^1B3u | 3 | 1.7330245 | 47.15800 | 380354.910 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5384668 | 14.65243 | 118179.810 | 99.37 |
|
||
| ^3B3u | 2 | 1.2363976 | 33.64409 | 271357.909 | 99.04 |
|
||
| ^3B3u | 3 | 1.7038159 | 46.36319 | 373944.370 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6082017 | 16.55001 | 133484.835 | 98.07 |
|
||
| ^1B2u | 2 | 1.2660000 | 34.44961 | 277854.884 | 97.05 |
|
||
| ^1B2u | 3 | 1.7330245 | 47.15800 | 380354.910 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5384668 | 14.65243 | 118179.810 | 99.37 |
|
||
| ^3B2u | 2 | 1.2363976 | 33.64409 | 271357.909 | 99.04 |
|
||
| ^3B2u | 3 | 1.7038159 | 46.36319 | 373944.370 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4696216 | 39.99044 | 322544.664 | 98.37 |
|
||
| ^1B1g | 2 | 1.4809761 | 40.29941 | 325036.686 | 98.14 |
|
||
| ^1B1g | 3 | 1.7433142 | 47.43799 | 382613.237 | 96.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4251413 | 38.78007 | 312782.362 | 99.52 |
|
||
| ^3B1g | 2 | 1.4704290 | 40.01241 | 322721.850 | 99.37 |
|
||
| ^3B1g | 3 | 1.7200351 | 46.80454 | 377504.076 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.0774545 | 29.31903 | 236473.925 | 97.78 |
|
||
| ^1B1u | 2 | 1.3108162 | 35.66912 | 287690.891 | 98.17 |
|
||
| ^1B1u | 3 | 1.4225640 | 38.70994 | 312216.704 | 97.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.9359910 | 25.46961 | 205426.277 | 99.47 |
|
||
| ^3B1u | 2 | 1.2059154 | 32.81463 | 264667.831 | 99.53 |
|
||
| ^3B1u | 3 | 1.2653422 | 34.43171 | 277710.507 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.0235654 | 27.85263 | 224646.628 | 97.13 |
|
||
| ^1B2g | 2 | 1.3467574 | 36.64713 | 295579.079 | 97.94 |
|
||
| ^1B2g | 3 | 1.4693792 | 39.98384 | 322491.464 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.9623089 | 26.18576 | 211202.393 | 99.17 |
|
||
| ^3B2g | 2 | 1.3342070 | 36.30562 | 292824.581 | 99.35 |
|
||
| ^3B2g | 3 | 1.4189726 | 38.61221 | 311428.486 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.0235654 | 27.85263 | 224646.628 | 97.13 |
|
||
| ^1B3g | 2 | 1.3467574 | 36.64713 | 295579.079 | 97.94 |
|
||
| ^1B3g | 3 | 1.4693792 | 39.98384 | 322491.464 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.9623089 | 26.18576 | 211202.393 | 99.17 |
|
||
| ^3B3g | 2 | 1.3342070 | 36.30562 | 292824.581 | 99.35 |
|
||
| ^3B3g | 3 | 1.4189726 | 38.61221 | 311428.486 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3050564 | 35.51239 | 286426.769 | 98.25 |
|
||
| ^1Au | 2 | 1.3108160 | 35.66912 | 287690.854 | 98.17 |
|
||
| ^1Au | 3 | 1.9098803 | 51.97049 | 419170.269 | 96.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2653424 | 34.43172 | 277710.553 | 99.40 |
|
||
| ^3Au | 2 | 1.3059233 | 35.53598 | 286617.036 | 99.31 |
|
||
| ^3Au | 3 | 1.8865194 | 51.33480 | 414043.139 | 98.63 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.4169620078
|
||
2 ^1Ag -197.3349625843
|
||
3 ^1Ag -197.2170962829
|
||
1 ^3Ag -197.5237404802
|
||
2 ^3Ag -197.4271564605
|
||
3 ^3Ag -197.3907975463
|
||
1 ^1B3u -198.2077369861
|
||
2 ^1B3u -197.5499386346
|
||
3 ^1B3u -197.0829141508
|
||
1 ^3B3u -198.2774718103
|
||
2 ^3B3u -197.5795410337
|
||
3 ^3B3u -197.1121227219
|
||
1 ^1B2u -198.2077369861
|
||
2 ^1B2u -197.5499386346
|
||
3 ^1B2u -197.0829141508
|
||
1 ^3B2u -198.2774718103
|
||
2 ^3B2u -197.5795410337
|
||
3 ^3B2u -197.1121227219
|
||
1 ^1B1g -197.3463170151
|
||
2 ^1B1g -197.3349625252
|
||
3 ^1B1g -197.0726244575
|
||
1 ^3B1g -197.3907973375
|
||
2 ^3B1g -197.3455096973
|
||
3 ^3B1g -197.0959035053
|
||
1 ^1B1u -197.7384841594
|
||
2 ^1B1u -197.5051224887
|
||
3 ^1B1u -197.3933746626
|
||
1 ^3B1u -197.8799476532
|
||
2 ^3B1u -197.6100232711
|
||
3 ^3B1u -197.5505964665
|
||
1 ^1B2g -197.7923732919
|
||
2 ^1B2g -197.4691812609
|
||
3 ^1B2g -197.3465594133
|
||
1 ^3B2g -197.8536297339
|
||
2 ^3B2g -197.4817316774
|
||
3 ^3B2g -197.3969660492
|
||
1 ^1B3g -197.7923732919
|
||
2 ^1B3g -197.4691812609
|
||
3 ^1B3g -197.3465594133
|
||
1 ^3B3g -197.8536297339
|
||
2 ^3B3g -197.4817316774
|
||
3 ^3B3g -197.3969660492
|
||
1 ^1Au -197.5108822563
|
||
2 ^1Au -197.5051226580
|
||
3 ^1Au -196.9060583588
|
||
1 ^3Au -197.5505962548
|
||
2 ^3Au -197.5100153323
|
||
3 ^3Au -196.9294192830
|
||
|
||
|
||
Total SCF energy: -198.4605857228
|
||
Total RSTAR energy: -198.8159386514
|
||
Total CCSD energy: -198.8237418284
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3187935 | 35.88620 | 289441.713 | 56.93 |
|
||
| ^1Ag | 2 | 1.3433823 | 36.55529 | 294838.339 | 6.43 |
|
||
| ^1Ag | 3 | 1.4372884 | 39.11061 | 315448.346 | 69.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2856686 | 34.98482 | 282171.640 | 99.23 |
|
||
| ^3Ag | 2 | 1.3822779 | 37.61369 | 303374.924 | 99.32 |
|
||
| ^3Ag | 3 | 1.4226328 | 38.71181 | 312231.801 | 99.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6076557 | 16.53515 | 133365.003 | 97.64 |
|
||
| ^1B3u | 2 | 1.2612682 | 34.32085 | 276816.363 | 95.89 |
|
||
| ^1B3u | 3 | 1.7272109 | 46.99980 | 379078.963 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5364709 | 14.59812 | 117741.763 | 99.28 |
|
||
| ^3B3u | 2 | 1.2309361 | 33.49547 | 270159.234 | 98.82 |
|
||
| ^3B3u | 3 | 1.6973279 | 46.18664 | 372520.407 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6076557 | 16.53515 | 133365.003 | 97.64 |
|
||
| ^1B2u | 2 | 1.2612682 | 34.32085 | 276816.363 | 95.89 |
|
||
| ^1B2u | 3 | 1.7272109 | 46.99980 | 379078.963 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5364709 | 14.59812 | 117741.763 | 99.28 |
|
||
| ^3B2u | 2 | 1.2309361 | 33.49547 | 270159.234 | 98.82 |
|
||
| ^3B2u | 3 | 1.6973279 | 46.18664 | 372520.407 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3433821 | 36.55529 | 294838.291 | 3.61 |
|
||
| ^1B1g | 2 | 1.4679127 | 39.94394 | 322169.594 | 98.10 |
|
||
| ^1B1g | 3 | 1.4840521 | 40.38311 | 325711.793 | 94.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3088493 | 35.61560 | 287259.210 | 10.50 |
|
||
| ^3B1g | 2 | 1.4226333 | 38.71182 | 312231.926 | 99.49 |
|
||
| ^3B1g | 3 | 1.4716879 | 40.04666 | 322998.149 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.0759943 | 29.27929 | 236153.451 | 97.18 |
|
||
| ^1B1u | 2 | 1.3096515 | 35.63743 | 287435.279 | 97.80 |
|
||
| ^1B1u | 3 | 1.4239109 | 38.74659 | 312512.308 | 96.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.9319181 | 25.35878 | 204532.390 | 99.38 |
|
||
| ^3B1u | 2 | 1.2029289 | 32.73336 | 264012.374 | 99.47 |
|
||
| ^3B1u | 3 | 1.2634139 | 34.37924 | 277287.290 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.0148430 | 27.61528 | 222732.301 | 95.35 |
|
||
| ^1B2g | 2 | 1.3391116 | 36.43908 | 293901.018 | 96.76 |
|
||
| ^1B2g | 3 | 1.4647240 | 39.85717 | 321469.754 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.9571930 | 26.04655 | 210079.585 | 98.94 |
|
||
| ^3B2g | 2 | 1.3269765 | 36.10887 | 291237.670 | 99.13 |
|
||
| ^3B2g | 3 | 1.4147709 | 38.49787 | 310506.316 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.0148430 | 27.61528 | 222732.301 | 95.35 |
|
||
| ^1B3g | 2 | 1.3391116 | 36.43908 | 293901.018 | 96.76 |
|
||
| ^1B3g | 3 | 1.4647240 | 39.85717 | 321469.754 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.9571930 | 26.04655 | 210079.585 | 98.94 |
|
||
| ^3B3g | 2 | 1.3269765 | 36.10887 | 291237.670 | 99.13 |
|
||
| ^3B3g | 3 | 1.4147709 | 38.49787 | 310506.316 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3031735 | 35.46115 | 286013.515 | 97.70 |
|
||
| ^1Au | 2 | 1.3096515 | 35.63743 | 287435.279 | 97.80 |
|
||
| ^1Au | 3 | 1.6042674 | 43.65434 | 352095.985 | 0.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2634136 | 34.37923 | 277287.237 | 99.32 |
|
||
| ^3Au | 2 | 1.3030728 | 35.45841 | 285991.411 | 99.22 |
|
||
| ^3Au | 3 | 1.6102107 | 43.81606 | 353400.395 | 3.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.5049483356
|
||
2 ^1Ag -197.4803594968
|
||
3 ^1Ag -197.3864533946
|
||
1 ^3Ag -197.5380732250
|
||
2 ^3Ag -197.4414639528
|
||
3 ^3Ag -197.4011090551
|
||
1 ^1B3u -198.2160861564
|
||
2 ^1B3u -197.5624736642
|
||
3 ^1B3u -197.0965309712
|
||
1 ^3B3u -198.2872708789
|
||
2 ^3B3u -197.5928057752
|
||
3 ^3B3u -197.1264139492
|
||
1 ^1B2u -198.2160861564
|
||
2 ^1B2u -197.5624736642
|
||
3 ^1B2u -197.0965309712
|
||
1 ^3B2u -198.2872708789
|
||
2 ^3B2u -197.5928057752
|
||
3 ^3B2u -197.1264139492
|
||
1 ^1B1g -197.4803597180
|
||
2 ^1B1g -197.3558291351
|
||
3 ^1B1g -197.3396896907
|
||
1 ^3B1g -197.5148925527
|
||
2 ^3B1g -197.4011084845
|
||
3 ^3B1g -197.3520539622
|
||
1 ^1B1u -197.7477475256
|
||
2 ^1B1u -197.5140903223
|
||
3 ^1B1u -197.3998309678
|
||
1 ^3B1u -197.8918236809
|
||
2 ^3B1u -197.6208129286
|
||
3 ^3B1u -197.5603279641
|
||
1 ^1B2g -197.8088987820
|
||
2 ^1B2g -197.4846302484
|
||
3 ^1B2g -197.3590178402
|
||
1 ^3B2g -197.8665488019
|
||
2 ^3B2g -197.4967653525
|
||
3 ^3B2g -197.4089709406
|
||
1 ^1B3g -197.8088987820
|
||
2 ^1B3g -197.4846302484
|
||
3 ^1B3g -197.3590178402
|
||
1 ^3B3g -197.8665488019
|
||
2 ^3B3g -197.4967653525
|
||
3 ^3B3g -197.4089709406
|
||
1 ^1Au -197.5205683571
|
||
2 ^1Au -197.5140903224
|
||
3 ^1Au -197.2194744639
|
||
1 ^3Au -197.5603282025
|
||
2 ^3Au -197.5206690674
|
||
3 ^3Au -197.2135311345
|
||
|
||
|
||
Total SCF energy: -198.4605857228
|
||
Total RSTAR energy: -198.8237418284
|
||
Total CC3 energy: -198.8278899388
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2149029 | 33.05919 | 266640.357 | 1.68 |
|
||
| ^1Ag | 2 | 1.2246808 | 33.32526 | 268786.364 | 19.93 |
|
||
| ^1Ag | 3 | 1.4086747 | 38.33199 | 309168.354 | 87.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2868580 | 35.01719 | 282432.687 | 99.16 |
|
||
| ^3Ag | 2 | 1.3825199 | 37.62028 | 303428.032 | 99.25 |
|
||
| ^3Ag | 3 | 1.4226546 | 38.71240 | 312236.594 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6084224 | 16.55602 | 133533.277 | 97.47 |
|
||
| ^1B3u | 2 | 1.2621791 | 34.34564 | 277016.281 | 95.21 |
|
||
| ^1B3u | 3 | 1.7256953 | 46.95856 | 378746.329 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5373646 | 14.62243 | 117937.892 | 99.22 |
|
||
| ^3B3u | 2 | 1.2319793 | 33.52386 | 270388.190 | 98.63 |
|
||
| ^3B3u | 3 | 1.6958967 | 46.14770 | 372206.301 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6084224 | 16.55602 | 133533.277 | 97.47 |
|
||
| ^1B2u | 2 | 1.2621791 | 34.34564 | 277016.281 | 95.21 |
|
||
| ^1B2u | 3 | 1.7256953 | 46.95856 | 378746.329 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5373646 | 14.62243 | 117937.892 | 99.22 |
|
||
| ^3B2u | 2 | 1.2319793 | 33.52386 | 270388.190 | 98.63 |
|
||
| ^3B2u | 3 | 1.6958967 | 46.14770 | 372206.301 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2149035 | 33.05921 | 266640.498 | 0.92 |
|
||
| ^1B1g | 2 | 1.4682794 | 39.95392 | 322250.088 | 97.95 |
|
||
| ^1B1g | 3 | 1.4819940 | 40.32711 | 325260.081 | 96.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1744147 | 31.95745 | 257754.239 | 2.96 |
|
||
| ^3B1g | 2 | 1.4226562 | 38.71244 | 312236.940 | 99.44 |
|
||
| ^3B1g | 3 | 1.4698974 | 39.99794 | 322605.182 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.0754499 | 29.26448 | 236033.967 | 96.88 |
|
||
| ^1B1u | 2 | 1.3098463 | 35.64273 | 287478.031 | 97.50 |
|
||
| ^1B1u | 3 | 1.4240721 | 38.75097 | 312547.704 | 96.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.9319864 | 25.36064 | 204547.372 | 99.34 |
|
||
| ^3B1u | 2 | 1.2032224 | 32.74135 | 264076.783 | 99.39 |
|
||
| ^3B1u | 3 | 1.2632728 | 34.37540 | 277256.336 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.0150291 | 27.62035 | 222773.133 | 94.48 |
|
||
| ^1B2g | 2 | 1.3401800 | 36.46815 | 294135.512 | 96.09 |
|
||
| ^1B2g | 3 | 1.4648336 | 39.86015 | 321493.815 | 96.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.9579803 | 26.06797 | 210252.379 | 98.77 |
|
||
| ^3B2g | 2 | 1.3283093 | 36.14514 | 291530.198 | 98.97 |
|
||
| ^3B2g | 3 | 1.4148756 | 38.50072 | 310529.306 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.0150291 | 27.62035 | 222773.133 | 94.48 |
|
||
| ^1B3g | 2 | 1.3401800 | 36.46815 | 294135.512 | 96.09 |
|
||
| ^1B3g | 3 | 1.4648336 | 39.86015 | 321493.815 | 96.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.9579803 | 26.06797 | 210252.379 | 98.77 |
|
||
| ^3B3g | 2 | 1.3283093 | 36.14514 | 291530.198 | 98.97 |
|
||
| ^3B3g | 3 | 1.4148756 | 38.50072 | 310529.306 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3029980 | 35.45638 | 285975.013 | 97.10 |
|
||
| ^1Au | 2 | 1.3098465 | 35.64274 | 287478.077 | 97.50 |
|
||
| ^1Au | 3 | 1.5015875 | 40.86027 | 329560.354 | 1.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2632720 | 34.37538 | 277256.160 | 99.20 |
|
||
| ^3Au | 2 | 1.3031396 | 35.46023 | 286006.076 | 99.10 |
|
||
| ^3Au | 3 | 1.5080023 | 41.03483 | 330968.251 | 3.23 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.6129870714
|
||
2 ^1Ag -197.6032091434
|
||
3 ^1Ag -197.4192152576
|
||
1 ^3Ag -197.5410319201
|
||
2 ^3Ag -197.4453700887
|
||
3 ^3Ag -197.4052353260
|
||
1 ^1B3u -198.2194675564
|
||
2 ^1B3u -197.5657108798
|
||
3 ^1B3u -197.1021946727
|
||
1 ^3B3u -198.2905253587
|
||
2 ^3B3u -197.5959106836
|
||
3 ^3B3u -197.1319932321
|
||
1 ^1B2u -198.2194675564
|
||
2 ^1B2u -197.5657108798
|
||
3 ^1B2u -197.1021946727
|
||
1 ^3B2u -198.2905253587
|
||
2 ^3B2u -197.5959106836
|
||
3 ^3B2u -197.1319932321
|
||
1 ^1B1g -197.6129864286
|
||
2 ^1B1g -197.3596104890
|
||
3 ^1B1g -197.3458959525
|
||
1 ^3B1g -197.6534752026
|
||
2 ^3B1g -197.4052337494
|
||
3 ^3B1g -197.3579925624
|
||
1 ^1B1u -197.7524400456
|
||
2 ^1B1u -197.5180436376
|
||
3 ^1B1u -197.4038178050
|
||
1 ^3B1u -197.8959035280
|
||
2 ^3B1u -197.6246675701
|
||
3 ^3B1u -197.5646171086
|
||
1 ^1B2g -197.8128608483
|
||
2 ^1B2g -197.4877099249
|
||
3 ^1B2g -197.3630563235
|
||
1 ^3B2g -197.8699096033
|
||
2 ^3B2g -197.4995806091
|
||
3 ^3B2g -197.4130143017
|
||
1 ^1B3g -197.8128608483
|
||
2 ^1B3g -197.4877099249
|
||
3 ^1B3g -197.3630563235
|
||
1 ^3B3g -197.8699096033
|
||
2 ^3B3g -197.4995806091
|
||
3 ^3B3g -197.4130143017
|
||
1 ^1Au -197.5248918956
|
||
2 ^1Au -197.5180434313
|
||
3 ^1Au -197.3263024649
|
||
1 ^3Au -197.5646179133
|
||
2 ^3Au -197.5247503580
|
||
3 ^3Au -197.3198876167
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1078.566 200.408
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:17 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 minutes 59 seconds
|
||
Total wall time used in DALTON: 3 minutes 20 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:04:17 2019
|
||
Host name : nazare077.cluster
|