18874 lines
854 KiB
Plaintext
18874 lines
854 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) : Thu Jan 23 20:06:24 2020
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Host name : nazare090.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.100
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.55000000 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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|
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* Character table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.640449 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.640449
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 18.841655 0.000000 1.000000 0.000000
|
||
IC 18.841655 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 26822.43 MHz ( 0.894700 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.806451612903 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.31 seconds
|
||
Total CPU time used in HERMIT: 2.53 seconds
|
||
Total wall time used in HERMIT: 1.32 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.669499 -1.164834 -0.542920
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.574318
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.574318
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.670398 -0.873800 -0.356148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.443082
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.443082
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:25 2020
|
||
Host name : nazare090.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -108.486329994 1.62D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011370
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.593681512 2.78D-01 -1.07D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011869
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.597926755 6.79D-02 -4.25D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011975
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.598395303 1.31D-02 -4.69D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011473
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.598416134 2.88D-03 -2.08D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011524
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.598417039 5.77D-04 -9.05D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011486
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.598417073 7.07D-05 -3.34D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011490
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.598417073 9.64D-06 -6.21D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011490
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.598417073 9.88D-07 -1.21D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.598417073296 9.88D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.80725283 -1.18477682 -0.55648584 0.26471381 0.41710221
|
||
0.78614058 1.14252996 1.23617571 1.52659063 2.43090320
|
||
2.59921713 2.92575219 2.97768947 3.20314328 3.92040557
|
||
6.35326020 6.79946085 7.10562466 7.11147984 8.69531453
|
||
8.70719196 8.87171033 9.33389068
|
||
|
||
2 B3u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759
|
||
2.56795592 3.12697357 3.20637864 6.75653469 7.01817204
|
||
8.59686255 8.70140558 8.85149919 9.23881003 10.77261426
|
||
25.84176696
|
||
|
||
3 B2u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759
|
||
2.56795592 3.12697357 3.20637864 6.75653469 7.01817204
|
||
8.59686255 8.70140558 8.85149919 9.23881003 10.77261426
|
||
25.84176696
|
||
|
||
4 B1g 0.78614058 2.43090320 2.92575219 6.79946085 7.10562466
|
||
8.70719196 8.87171033 10.56157277
|
||
|
||
5 B1u -15.80668851 -0.92336397 0.16658385 0.36204814 0.55987015
|
||
1.01983028 1.22505784 1.39355032 2.38679392 2.97705909
|
||
3.01167747 3.09410279 3.16568499 4.12983494 5.00865899
|
||
6.75221660 7.12578210 7.58567969 8.05669452 8.66667697
|
||
9.01815286 9.20208912
|
||
|
||
6 B2g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444
|
||
3.16778630 3.25248952 3.85187266 7.22927453 7.99847364
|
||
8.62863460 8.78367238 9.36841225 9.93495169 12.85769940
|
||
26.01570416
|
||
|
||
7 B3g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444
|
||
3.16778630 3.25248952 3.85187266 7.22927453 7.99847364
|
||
8.62863460 8.78367238 9.36841225 9.93495169 12.85769940
|
||
26.01570416
|
||
|
||
8 Au 1.01983028 2.97705909 3.16568499 7.12578210 7.58567969
|
||
9.01815286 9.20208912 11.01695721
|
||
|
||
E(LUMO) : -0.03416917 au (symmetry 7)
|
||
- E(HOMO) : -0.46232243 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.42815326 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.411 0.325
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.598417073296
|
||
@ Nuclear repulsion: 15.806451612903
|
||
@ Electronic energy: -124.404868686199
|
||
|
||
@ Final gradient norm: 0.000000988137
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:25 2020
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0060 0.0038 0.0911 -0.0162 -0.0000 -0.2354
|
||
2 N :s 0.0046 0.6513 0.1938 0.0863 -0.0484 -0.0000 -1.3898
|
||
3 N :s 0.0016 0.0058 -0.0045 -0.7867 0.1615 0.0000 2.0252
|
||
4 N :s -0.0059 -0.0064 0.0043 -0.2504 0.0928 -0.0000 -1.6445
|
||
5 N :s -0.0026 -0.0544 0.1069 3.2381 -0.3825 0.0000 -3.8576
|
||
6 N :pz -0.0089 -0.1159 0.6607 -0.0969 -0.2255 -0.0000 -0.0667
|
||
7 N :pz 0.0049 0.0003 -0.0093 0.1139 0.9083 0.0000 0.1629
|
||
8 N :pz 0.0054 0.0024 -0.0036 -0.5322 -3.8881 -0.0000 -0.5952
|
||
9 N :pz 0.0021 0.0160 -0.0211 0.2116 1.5332 -0.0000 0.3552
|
||
10 N :dxx -0.0006 0.0015 0.0008 -0.0294 0.0024 0.0810 0.0799
|
||
11 N :dyy -0.0006 0.0015 0.0008 -0.0294 0.0024 -0.0810 0.0799
|
||
12 N :dzz -0.0008 0.0030 -0.0021 -0.0326 0.0159 0.0000 0.0549
|
||
13 N :dxx 0.0019 -0.0054 0.0008 -0.0574 0.0180 -0.3641 0.1169
|
||
14 N :dyy 0.0019 -0.0054 0.0008 -0.0574 0.0180 0.3641 0.1169
|
||
15 N :dzz 0.0029 0.0002 -0.0062 -0.0485 -0.0223 -0.0000 0.1938
|
||
16 N :dxx 0.0005 -0.0011 -0.0042 -0.5805 0.1320 0.3641 1.3650
|
||
17 N :dyy 0.0005 -0.0011 -0.0042 -0.5805 0.1320 -0.3641 1.3650
|
||
18 N :dzz 0.0004 0.0084 -0.0194 -0.5896 0.1354 0.0000 1.0765
|
||
19 N :fxxz -0.0003 0.0000 -0.0000 0.0034 0.0257 -0.0002 0.0034
|
||
20 N :fyyz -0.0003 0.0000 -0.0000 0.0034 0.0257 0.0002 0.0034
|
||
21 N :fzzz -0.0002 -0.0003 0.0004 0.0035 0.0217 0.0000 0.0036
|
||
22 N :fxxz -0.0002 0.0008 -0.0017 0.0523 0.4217 -0.0040 0.0737
|
||
23 N :fyyz -0.0002 0.0008 -0.0017 0.0523 0.4217 0.0040 0.0737
|
||
24 N :fzzz -0.0003 -0.0016 0.0008 0.0577 0.4168 0.0000 0.0641
|
||
25 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 0.0343 0.0252
|
||
26 N :g500 -0.0003 0.0009 0.0001 -0.0173 0.0013 0.0000 0.0504
|
||
27 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 0.0340 0.0408
|
||
28 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 -0.0343 0.0252
|
||
29 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 -0.0340 0.0408
|
||
30 N :g500 -0.0003 0.0007 -0.0006 -0.0100 0.0078 0.0000 0.0186
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0523 -0.0361 -0.0000 -0.0686 0.0000 0.4153
|
||
2 N :s -0.4107 -0.2525 -0.0000 0.0700 0.0000 1.0019
|
||
3 N :s 0.4598 0.4370 -0.0000 1.2041 -0.0000 -5.0727
|
||
4 N :s -1.0861 -1.0642 0.0000 -2.3465 0.0000 7.8588
|
||
5 N :s -0.1279 -0.0405 -0.0000 -0.2474 -0.0000 3.0249
|
||
6 N :pz -0.2344 0.7198 0.0000 -0.5662 0.0000 -0.2092
|
||
7 N :pz -1.3476 2.3231 -0.0000 0.2898 -0.0000 0.1501
|
||
8 N :pz 5.8110 -9.0482 0.0000 -0.8676 0.0000 -0.7741
|
||
9 N :pz -1.1768 0.6767 0.0000 0.0033 0.0000 0.0480
|
||
10 N :dxx -0.0165 -0.0155 0.0213 -0.0161 -0.1845 -0.1742
|
||
11 N :dyy -0.0165 -0.0155 -0.0213 -0.0161 0.1845 -0.1742
|
||
12 N :dzz 0.0672 0.0717 -0.0000 0.1249 -0.0000 -0.1500
|
||
13 N :dxx 0.1525 0.1614 -0.1200 0.4753 1.2880 -0.2764
|
||
14 N :dyy 0.1525 0.1614 0.1200 0.4753 -1.2880 -0.2764
|
||
15 N :dzz -0.1601 -0.2629 0.0000 -0.6573 0.0000 -0.5310
|
||
16 N :dxx -0.0822 0.0358 0.0706 0.0420 -0.2881 -1.4433
|
||
17 N :dyy -0.0822 0.0358 -0.0706 0.0420 0.2881 -1.4433
|
||
18 N :dzz 0.6712 0.4314 -0.0000 0.5702 -0.0000 -1.3648
|
||
19 N :fxxz -0.0357 0.0587 -0.0357 0.0154 -0.0017 0.0105
|
||
20 N :fyyz -0.0357 0.0587 0.0357 0.0154 0.0017 0.0105
|
||
21 N :fzzz -0.0330 0.0499 -0.0000 0.0099 -0.0000 0.0077
|
||
22 N :fxxz -0.6276 1.0358 0.3396 0.1109 0.0123 0.0732
|
||
23 N :fyyz -0.6276 1.0358 -0.3396 0.1109 -0.0123 0.0732
|
||
24 N :fzzz -0.6144 1.0673 -0.0000 0.2588 -0.0000 0.1756
|
||
25 N :g500 -0.0058 -0.0065 0.0099 -0.0104 -0.0890 -0.0572
|
||
26 N :g500 -0.0116 -0.0131 0.0000 -0.0208 -0.0000 -0.1144
|
||
27 N :g500 0.0152 0.0192 0.0055 0.0340 -0.0861 -0.1023
|
||
28 N :g500 -0.0058 -0.0065 -0.0099 -0.0104 0.0890 -0.0572
|
||
29 N :g500 0.0152 0.0192 -0.0055 0.0340 0.0861 -0.1023
|
||
30 N :g500 0.0202 0.0327 -0.0000 0.0539 -0.0000 -0.0512
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6192 0.3636 -0.1725 -0.7968 0.1492 -0.0000 -0.6959
|
||
2 N :px 0.0030 -0.8186 0.0769 -2.3188 -0.3622 0.0000 2.0167
|
||
3 N :px -0.0525 3.5707 -0.3483 9.5245 1.5473 -0.0000 -8.8554
|
||
4 N :px 0.0525 -1.2059 0.0745 -0.8119 -0.2157 0.0000 0.7947
|
||
5 N :dxz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 -0.0000 -0.1077
|
||
6 N :dxz -0.0039 0.0788 0.5908 -0.0304 1.4312 -0.0000 0.8110
|
||
7 N :dxz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 0.0000 -0.2334
|
||
8 N :fxxx 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746
|
||
9 N :fxyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746
|
||
10 N :fxzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 0.0000 0.0775
|
||
11 N :fxxx 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694
|
||
12 N :fxyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694
|
||
13 N :fxzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 -0.0000 1.2768
|
||
14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543
|
||
15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543
|
||
16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 0.0000 -0.0503
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.1830 0.0757 -0.0000 -4.1812
|
||
2 N :px 0.5633 -0.1971 -0.0000 0.6045
|
||
3 N :px -2.5091 0.8341 0.0000 5.3574
|
||
4 N :px 0.1995 -0.0822 0.0000 0.8434
|
||
5 N :dxz 0.2729 0.1342 0.0000 0.1431
|
||
6 N :dxz -1.9772 -0.2357 -0.0000 -0.5875
|
||
7 N :dxz 0.4869 -0.0107 -0.0000 0.0487
|
||
8 N :fxxx 0.0182 -0.0248 -0.0034 0.1450
|
||
9 N :fxyy 0.0182 -0.0248 0.0102 0.1450
|
||
10 N :fxzz 0.0412 0.0367 -0.0000 0.0907
|
||
11 N :fxxx 0.4513 -0.1044 -0.0032 -0.5293
|
||
12 N :fxyy 0.4513 -0.1044 0.0095 -0.5293
|
||
13 N :fxzz 0.1185 -0.1701 -0.0000 -0.4954
|
||
14 N :g500 0.1357 0.1837 -0.1433 0.0677
|
||
15 N :g500 0.1357 0.1837 0.4300 0.0677
|
||
16 N :g500 0.1179 -0.1762 0.0000 0.0519
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6192 0.3636 -0.1725 -0.7968 0.1492 0.0000 -0.6959
|
||
2 N :py 0.0030 -0.8186 0.0769 -2.3188 -0.3622 -0.0000 2.0167
|
||
3 N :py -0.0525 3.5707 -0.3483 9.5245 1.5473 0.0000 -8.8554
|
||
4 N :py 0.0525 -1.2059 0.0745 -0.8119 -0.2157 -0.0000 0.7947
|
||
5 N :dyz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 0.0000 -0.1077
|
||
6 N :dyz -0.0039 0.0788 0.5908 -0.0304 1.4312 0.0000 0.8110
|
||
7 N :dyz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 -0.0000 -0.2334
|
||
8 N :fxxy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746
|
||
9 N :fyyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746
|
||
10 N :fyzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 -0.0000 0.0775
|
||
11 N :fxxy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694
|
||
12 N :fyyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694
|
||
13 N :fyzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 0.0000 1.2768
|
||
14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543
|
||
15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543
|
||
16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 -0.0000 -0.0503
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.1830 0.0757 -0.0000 -4.1812
|
||
2 N :py 0.5633 -0.1971 0.0000 0.6045
|
||
3 N :py -2.5091 0.8341 0.0000 5.3574
|
||
4 N :py 0.1995 -0.0822 0.0000 0.8434
|
||
5 N :dyz 0.2729 0.1342 0.0000 0.1431
|
||
6 N :dyz -1.9772 -0.2357 -0.0000 -0.5875
|
||
7 N :dyz 0.4869 -0.0107 0.0000 0.0487
|
||
8 N :fxxy 0.0182 -0.0248 0.0102 0.1450
|
||
9 N :fyyy 0.0182 -0.0248 -0.0034 0.1450
|
||
10 N :fyzz 0.0412 0.0367 0.0000 0.0907
|
||
11 N :fxxy 0.4513 -0.1044 0.0095 -0.5293
|
||
12 N :fyyy 0.4513 -0.1044 -0.0032 -0.5293
|
||
13 N :fyzz 0.1185 -0.1701 -0.0000 -0.4954
|
||
14 N :g500 0.1357 0.1837 0.4300 0.0677
|
||
15 N :g500 0.1357 0.1837 -0.1433 0.0677
|
||
16 N :g500 0.1179 -0.1762 0.0000 0.0519
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1621 0.0426 -0.3689 -0.1945 0.0000 -0.1420 2.4252
|
||
2 N :dxy -0.7282 -0.2400 2.5760 0.8307 -0.0000 0.4567 -8.8733
|
||
3 N :dxy 0.7281 0.1412 -0.5762 -0.0643 0.0000 -0.0688 0.7014
|
||
4 N :fxyz -0.0004 -0.0714 -0.0034 0.0201 -0.0000 0.8204 0.0604
|
||
5 N :fxyz -0.0080 0.6792 0.0246 0.0564 0.0000 -0.3367 -0.0237
|
||
6 N :g500 0.0687 0.0198 -0.1779 -0.1632 0.2040 -0.0385 0.8847
|
||
7 N :g500 0.0687 0.0198 -0.1779 -0.1632 -0.2040 -0.0385 0.8847
|
||
8 N :g500 0.0680 0.0110 -0.1721 0.3602 0.0000 -0.0735 0.9251
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3671
|
||
2 N :dxy 14.2135
|
||
3 N :dxy -0.7669
|
||
6 N :g500 -1.5693
|
||
7 N :g500 -1.5693
|
||
8 N :g500 -1.5985
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7086 -0.0026 0.0134 0.0663 0.0730 0.0000 -0.1713
|
||
2 N :s 0.0041 0.7112 -0.2818 0.2256 0.0865 0.0000 -0.9945
|
||
3 N :s 0.0014 0.0150 -0.0935 -0.5118 -0.9584 0.0000 1.3860
|
||
4 N :s -0.0050 0.0073 0.0191 -0.2933 -1.5758 -0.0000 -0.7764
|
||
5 N :s -0.0027 -0.0234 -0.6620 1.8682 10.8812 0.0000 -1.9893
|
||
6 N :pz -0.0086 0.1761 0.6059 -0.5261 0.2082 0.0000 -0.6255
|
||
7 N :pz 0.0056 -0.0034 0.1259 0.2649 -0.4246 -0.0000 -0.5287
|
||
8 N :pz 0.0021 -0.0103 -0.5758 -1.2122 1.8738 -0.0000 2.1567
|
||
9 N :pz 0.0020 -0.0148 1.0223 1.1027 -4.1500 -0.0000 -0.9530
|
||
10 N :dxx -0.0006 0.0023 -0.0047 -0.0167 -0.0342 0.0804 0.0391
|
||
11 N :dyy -0.0006 0.0023 -0.0047 -0.0167 -0.0342 -0.0804 0.0391
|
||
12 N :dzz -0.0009 0.0019 -0.0072 -0.0294 -0.0142 0.0000 0.0733
|
||
13 N :dxx 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 -0.3574 0.1547
|
||
14 N :dyy 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 0.3574 0.1547
|
||
15 N :dzz 0.0029 -0.0061 0.0227 0.0053 -0.1617 0.0000 -0.0183
|
||
16 N :dxx 0.0005 0.0043 -0.0414 -0.3631 -1.0274 0.4457 0.7956
|
||
17 N :dyy 0.0005 0.0043 -0.0414 -0.3631 -1.0274 -0.4457 0.7956
|
||
18 N :dzz 0.0010 0.0011 -0.1180 -0.6364 -0.6366 -0.0000 1.6301
|
||
19 N :fxxz -0.0002 0.0001 0.0052 0.0109 -0.0128 -0.0007 -0.0230
|
||
20 N :fyyz -0.0002 0.0001 0.0052 0.0109 -0.0128 0.0007 -0.0230
|
||
21 N :fzzz -0.0002 0.0001 0.0027 0.0072 -0.0079 -0.0000 -0.0120
|
||
22 N :fxxz 0.0001 0.0003 0.0636 0.1294 -0.1838 0.0072 -0.2715
|
||
23 N :fyyz 0.0001 0.0003 0.0636 0.1294 -0.1838 -0.0072 -0.2715
|
||
24 N :fzzz -0.0000 0.0006 0.0754 0.1643 -0.2424 0.0000 -0.3539
|
||
25 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 0.0329 0.0111
|
||
26 N :g500 -0.0003 0.0010 -0.0013 -0.0087 -0.0241 0.0000 0.0221
|
||
27 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 0.0332 0.0312
|
||
28 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 -0.0329 0.0111
|
||
29 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 -0.0332 0.0312
|
||
30 N :g500 -0.0003 0.0006 -0.0031 -0.0103 -0.0001 0.0000 0.0260
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1630 0.0387 -0.0000 0.1066 -0.3860
|
||
2 N :s 0.9916 0.2285 -0.0000 0.2024 -0.9218
|
||
3 N :s -1.9805 -1.2059 -0.0000 -0.5839 5.9196
|
||
4 N :s 0.2623 0.3521 0.0000 1.0402 -8.0285
|
||
5 N :s 11.2229 0.8937 -0.0000 -2.8227 -8.5634
|
||
6 N :pz -0.3503 -0.2320 -0.0000 -0.4588 0.0791
|
||
7 N :pz -0.4548 -4.3439 0.0000 0.7366 0.0246
|
||
8 N :pz 1.8336 17.9304 0.0000 -3.3922 0.0175
|
||
9 N :pz -3.5489 -0.0723 0.0000 1.9971 1.8865
|
||
10 N :dxx -0.0735 -0.0025 -0.1376 -0.0166 0.1722
|
||
11 N :dyy -0.0735 -0.0025 0.1376 -0.0166 0.1722
|
||
12 N :dzz -0.0125 -0.0427 -0.0000 -0.0793 0.1413
|
||
13 N :dxx -0.0646 -0.1519 1.0144 -0.2738 0.2967
|
||
14 N :dyy -0.0646 -0.1519 -1.0144 -0.2738 0.2967
|
||
15 N :dzz -0.3371 -0.0286 -0.0000 0.4798 0.7819
|
||
16 N :dxx -1.8085 -0.5302 -0.2572 0.1916 2.1714
|
||
17 N :dyy -1.8085 -0.5302 0.2572 0.1916 2.1714
|
||
18 N :dzz -0.4679 -2.1677 0.0000 -1.0787 1.2549
|
||
19 N :fxxz -0.0169 -0.0918 0.0177 0.0519 0.0034
|
||
20 N :fyyz -0.0169 -0.0918 -0.0177 0.0519 0.0034
|
||
21 N :fzzz -0.0048 -0.0760 0.0000 0.0276 -0.0099
|
||
22 N :fxxz -0.2058 -1.6878 -0.2031 0.5915 -0.0018
|
||
23 N :fyyz -0.2058 -1.6878 0.2031 0.5915 -0.0018
|
||
24 N :fzzz -0.3165 -1.9372 0.0000 0.8393 0.1429
|
||
25 N :g500 -0.0255 -0.0051 -0.0648 0.0012 0.0605
|
||
26 N :g500 -0.0510 -0.0101 -0.0000 0.0025 0.1210
|
||
27 N :g500 -0.0372 -0.0200 -0.0709 -0.0155 0.1178
|
||
28 N :g500 -0.0255 -0.0051 0.0648 0.0012 0.0605
|
||
29 N :g500 -0.0372 -0.0200 0.0709 -0.0155 0.1178
|
||
30 N :g500 0.0007 -0.0052 -0.0000 -0.0410 0.0359
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621
|
||
2 N :px 0.0506 0.9166 -0.9293 -2.5766 -0.0000 1.3048 -2.2462
|
||
3 N :px -0.2527 -3.9617 3.8854 10.4681 0.0000 -5.7625 9.5788
|
||
4 N :px 0.2389 1.8837 -1.1286 -0.9249 -0.0000 0.9623 -0.7550
|
||
5 N :dxz 0.0001 -0.0086 0.1349 -0.0678 -0.0000 -0.1790 -0.1086
|
||
6 N :dxz 0.0087 0.0572 -0.5899 0.3156 0.0000 1.6077 1.0043
|
||
7 N :dxz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445
|
||
8 N :fxxx 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719
|
||
9 N :fxyy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719
|
||
10 N :fxzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821
|
||
11 N :fxxx 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399
|
||
12 N :fxyy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399
|
||
13 N :fxzz 0.0255 0.4242 -0.4466 -1.1613 -0.0000 0.8547 -1.2106
|
||
14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442
|
||
15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442
|
||
16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 -0.0000 -0.0908 -0.0544
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1218 -0.0000 0.9816
|
||
2 N :px 0.7309 -0.0000 -0.1927
|
||
3 N :px -2.8189 0.0000 -1.0631
|
||
4 N :px -0.1527 -0.0000 -0.3542
|
||
5 N :dxz 0.0461 0.0000 0.6149
|
||
6 N :dxz -0.1766 -0.0000 -2.2323
|
||
7 N :dxz 1.1127 0.0000 0.4599
|
||
8 N :fxxx -0.0026 0.0072 0.0162
|
||
9 N :fxyy -0.0026 -0.0215 0.0162
|
||
10 N :fxzz 0.0656 0.0000 -0.2012
|
||
11 N :fxxx 0.4428 0.0012 0.0904
|
||
12 N :fxyy 0.4428 -0.0037 0.0904
|
||
13 N :fxzz -0.4927 -0.0000 0.0062
|
||
14 N :g500 0.0217 -0.1451 0.0746
|
||
15 N :g500 0.0217 0.4354 0.0746
|
||
16 N :g500 -0.0011 0.0000 0.4231
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621
|
||
2 N :py 0.0506 0.9166 -0.9293 -2.5766 0.0000 1.3048 -2.2462
|
||
3 N :py -0.2527 -3.9617 3.8854 10.4681 -0.0000 -5.7625 9.5788
|
||
4 N :py 0.2389 1.8837 -1.1286 -0.9249 0.0000 0.9623 -0.7550
|
||
5 N :dyz 0.0001 -0.0086 0.1349 -0.0678 0.0000 -0.1790 -0.1086
|
||
6 N :dyz 0.0087 0.0572 -0.5899 0.3156 -0.0000 1.6077 1.0043
|
||
7 N :dyz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445
|
||
8 N :fxxy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719
|
||
9 N :fyyy 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719
|
||
10 N :fyzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821
|
||
11 N :fxxy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399
|
||
12 N :fyyy 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399
|
||
13 N :fyzz 0.0255 0.4242 -0.4466 -1.1613 0.0000 0.8547 -1.2106
|
||
14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442
|
||
15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442
|
||
16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 0.0000 -0.0908 -0.0544
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1218 -0.0000 0.9816
|
||
2 N :py 0.7309 -0.0000 -0.1927
|
||
3 N :py -2.8189 0.0000 -1.0631
|
||
4 N :py -0.1527 -0.0000 -0.3542
|
||
5 N :dyz 0.0461 0.0000 0.6149
|
||
6 N :dyz -0.1766 -0.0000 -2.2323
|
||
7 N :dyz 1.1127 0.0000 0.4599
|
||
8 N :fxxy -0.0026 -0.0215 0.0162
|
||
9 N :fyyy -0.0026 0.0072 0.0162
|
||
10 N :fyzz 0.0656 0.0000 -0.2012
|
||
11 N :fxxy 0.4428 -0.0037 0.0904
|
||
12 N :fyyy 0.4428 0.0012 0.0904
|
||
13 N :fyzz -0.4927 -0.0000 0.0062
|
||
14 N :g500 0.0217 0.4354 0.0746
|
||
15 N :g500 0.0217 -0.1451 0.0746
|
||
16 N :g500 -0.0011 0.0000 0.4231
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1609 0.2751 -0.1661 0.0000 0.2109 0.6425 1.8502
|
||
2 N :dxy -0.7148 -2.0287 1.2404 -0.0000 -0.9292 -2.1034 -5.7230
|
||
3 N :dxy 0.8914 0.5145 -0.5479 0.0000 0.1284 0.1199 0.6659
|
||
4 N :fxyz -0.0014 -0.0353 -0.0641 -0.0000 -0.1582 -0.7970 0.2718
|
||
5 N :fxyz 0.0144 0.4062 0.7499 0.0000 -0.0405 0.4781 -0.1803
|
||
6 N :g500 0.0658 0.1297 -0.0786 0.2042 0.0183 0.2269 0.5372
|
||
7 N :g500 0.0658 0.1297 -0.0786 -0.2042 0.0183 0.2269 0.5372
|
||
8 N :g500 0.0663 0.1419 -0.0633 0.0000 0.5609 0.0796 0.5501
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.0115
|
||
2 N :dxy 16.6569
|
||
3 N :dxy -1.1101
|
||
4 N :fxyz -0.0298
|
||
5 N :fxyz 0.0267
|
||
6 N :g500 -1.8166
|
||
7 N :g500 -1.8166
|
||
8 N :g500 -1.7829
|
||
|
||
Total CPU time used in SIRIUS : 0.43 seconds
|
||
Total wall time used in SIRIUS : 0.34 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:25 2020
|
||
Host name : nazare090.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3099487305400004
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3061042909590412
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3495844473727203
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3652162539144967
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3657276855945213
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3658789141191932
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3658781458682654
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3658947796271548
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3658995591309520
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3658974496543266
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3658979410128893
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3658976685866548
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3658976748974112
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.365897674897
|
||
Final 2-norm of the CC vector function: 3.24686352D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5984170733
|
||
|
||
Total MP2 energy: -109.3099487305
|
||
|
||
Total CC2 energy: -109.3658976749
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5410320616 14.7222312982
|
||
2 0.5957945369 16.2123940528
|
||
3 0.6271887495 17.0666740352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.824865613293198
|
||
@@ 1 2 -108.770103138032042
|
||
@@ 1 3 -108.738708925381815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4523 %
|
||
|
||
Double Excitation Contribution : 8.5477 %
|
||
|
||
||T1||/||T2|| : 3.2709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.930714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | -0.070159 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | -0.070159 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.074045 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117275 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.191261
|
||
|
||
Printed all double excitations greater than 0.058473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7196 %
|
||
|
||
Double Excitation Contribution : 17.2804 %
|
||
|
||
||T1||/||T2|| : 2.1879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.875779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.100441 |
|
||
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | -0.087475 |
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.120811 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.190227 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.120811 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.190227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.181901
|
||
|
||
Printed all double excitations greater than 0.083139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4165 %
|
||
|
||
Double Excitation Contribution : 24.5835 %
|
||
|
||
||T1||/||T2|| : 1.7515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.256217 |
|
||
| 2 2 | 1 1 | 82 | | 0.551895 |
|
||
| 3 3 | 1 1 | 97 | | 0.551895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.192125 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.325677 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.192125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9245
|
||
|
||
Printed all single excitations greater than 0.173685
|
||
|
||
Printed all double excitations greater than 0.099163
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5196987236 14.1417216420
|
||
2 0.5556850961 15.1209606506
|
||
3 0.6236783056 16.9711499979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.846198951271987
|
||
@@ 1 2 -108.810212578764123
|
||
@@ 1 3 -108.742219369269804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6042 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2236 % / 2.1722 %
|
||
|
||
||T1||/||T2|| : 5.3337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.899025 |
|
||
| 5 5 | 1 2 | 140 | | -0.336336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.038905 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.042214 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.042214 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.045600 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.045600 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.054938 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.054938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.196575
|
||
|
||
|
||
Printed all double excitations greater than 0.036855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4573 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6549 % / 2.8878 %
|
||
|
||
||T1||/||T2|| : 4.5840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.354882 |
|
||
| 5 5 | 1 2 | 140 | | 0.841019 |
|
||
| 5 5 | 2 2 | 141 | | -0.225635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.056625 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.060348 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.068700 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.056625 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.060348 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.068700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.195404
|
||
|
||
|
||
Printed all double excitations greater than 0.042627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1974 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5184 % / 1.2842 %
|
||
|
||
||T1||/||T2|| : 4.4522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.655262 |
|
||
| 3 3 | 1 1 | 97 | | 0.655262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.163904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.195138
|
||
|
||
|
||
Printed all double excitations greater than 0.043830
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4469524906 12.1621959445
|
||
2 0.5753221660 15.6553125037
|
||
3 0.6291749189 17.1207204528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.918945184325935
|
||
@@ 2 2 -108.790575508890541
|
||
@@ 2 3 -108.736722756022075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.0567 %
|
||
|
||
Double Excitation Contribution : 22.9433 %
|
||
|
||
||T1||/||T2|| : 1.8326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.180493 |
|
||
| 6 5 | 1 2 | 97 | | 0.839620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.114884 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.166566 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.264481 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218775 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.125345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.175564
|
||
|
||
Printed all double excitations greater than 0.095798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8648 %
|
||
|
||
Double Excitation Contribution : 5.1352 %
|
||
|
||
||T1||/||T2|| : 4.2981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.968203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069878 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050560 |
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.047922 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.083176 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.078162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.194797
|
||
|
||
Printed all double excitations greater than 0.045322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4414 %
|
||
|
||
Double Excitation Contribution : 8.5586 %
|
||
|
||
||T1||/||T2|| : 3.2687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.893734 |
|
||
| 6 5 | 1 2 | 97 | | 0.295834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.083525 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.062643 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.061116 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.094832 |
|
||
| 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.061303 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094343 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.191250
|
||
|
||
Printed all double excitations greater than 0.058510
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3938959474 10.7184539641
|
||
2 0.5586995757 15.2029888117
|
||
3 0.6178918763 16.8136932452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.972001727473568
|
||
@@ 2 2 -108.807198099221864
|
||
@@ 2 3 -108.748005798633045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7567 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3233 % / 3.9200 %
|
||
|
||
||T1||/||T2|| : 4.2511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.956052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.054366 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.080942 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.078568 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.099800 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.066195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.194686
|
||
|
||
|
||
Printed all double excitations greater than 0.045796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5164 % / 1.0991 %
|
||
|
||
||T1||/||T2|| : 7.8038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.968542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.034311 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.034290 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.036697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1040 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1463 % / 2.7497 %
|
||
|
||
||T1||/||T2|| : 4.9667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.927822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.041062 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.075449 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.052286 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.052906 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.048230 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.046470 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.048734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
|
||
Printed all single excitations greater than 0.196065
|
||
|
||
|
||
Printed all double excitations greater than 0.039476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4469524906 12.1621959445
|
||
2 0.5753221660 15.6553125037
|
||
3 0.6291749189 17.1207204528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.918945184325949
|
||
@@ 3 2 -108.790575508890541
|
||
@@ 3 3 -108.736722756022132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.0567 %
|
||
|
||
Double Excitation Contribution : 22.9433 %
|
||
|
||
||T1||/||T2|| : 1.8326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.180493 |
|
||
| 7 5 | 1 2 | 97 | | 0.839620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.114884 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218775 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.125345 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.264481 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.166566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.175564
|
||
|
||
Printed all double excitations greater than 0.095798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8648 %
|
||
|
||
Double Excitation Contribution : 5.1352 %
|
||
|
||
||T1||/||T2|| : 4.2981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.968203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050560 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069878 |
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.047922 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.078162 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.083176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.194797
|
||
|
||
Printed all double excitations greater than 0.045322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4414 %
|
||
|
||
Double Excitation Contribution : 8.5586 %
|
||
|
||
||T1||/||T2|| : 3.2687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.893734 |
|
||
| 7 5 | 1 2 | 97 | | 0.295834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.094832 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.061116 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.062643 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.083525 |
|
||
| 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.061303 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091130 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.094343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.191250
|
||
|
||
Printed all double excitations greater than 0.058510
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3938959474 10.7184539641
|
||
2 0.5586995757 15.2029888117
|
||
3 0.6178918763 16.8136932452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.972001727473582
|
||
@@ 3 2 -108.807198099221850
|
||
@@ 3 3 -108.748005798633102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7567 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3233 % / 3.9200 %
|
||
|
||
||T1||/||T2|| : 4.2511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.956052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.054366 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.099800 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.066195 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.080942 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.078568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.194686
|
||
|
||
|
||
Printed all double excitations greater than 0.045796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5164 % / 1.0991 %
|
||
|
||
||T1||/||T2|| : 7.8038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.968542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.036697 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.034311 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.034290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1040 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1463 % / 2.7497 %
|
||
|
||
||T1||/||T2|| : 4.9667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.927822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.048230 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.052906 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.075449 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.041062 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.048734 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.046470 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.052286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
|
||
Printed all single excitations greater than 0.196065
|
||
|
||
|
||
Printed all double excitations greater than 0.039476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6298452235 17.1389603700
|
||
2 0.6376277172 17.3507327949
|
||
3 0.8493912695 23.1131121788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.736052451378569
|
||
@@ 4 2 -108.728269957723214
|
||
@@ 4 3 -108.516506405401742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.4846 %
|
||
|
||
Double Excitation Contribution : 22.5154 %
|
||
|
||
||T1||/||T2|| : 1.8551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.611935 |
|
||
| 3 2 | 1 1 | 25 | | 0.611945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.218325 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.187323 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.218323 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.187321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.176051
|
||
|
||
Printed all double excitations greater than 0.094901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0549 %
|
||
|
||
Double Excitation Contribution : 20.9451 %
|
||
|
||
||T1||/||T2|| : 1.9428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.618431 |
|
||
| 3 2 | 1 1 | 25 | | 0.618438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.195303 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.195303 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.195301 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.195301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.177826
|
||
|
||
Printed all double excitations greater than 0.091532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5654 %
|
||
|
||
Double Excitation Contribution : 82.4346 %
|
||
|
||
||T1||/||T2|| : 0.4616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.213628 |
|
||
| 2 3 | 2 1 | 41 | | 0.201213 |
|
||
| 3 2 | 1 1 | 25 | | 0.213716 |
|
||
| 3 2 | 2 1 | 26 | | 0.201297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.436642 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.465674 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.436447 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.465470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.083822
|
||
|
||
Printed all double excitations greater than 0.181587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6316190815 17.1872295015
|
||
2 0.6369618240 17.3326129206
|
||
3 0.8477976839 23.0697485094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.734278593378960
|
||
@@ 4 2 -108.728935850871878
|
||
@@ 4 3 -108.518099990981312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5806 % / 5.1590 %
|
||
|
||
||T1||/||T2|| : 4.0525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.675293 |
|
||
| 3 2 | 1 1 | 25 | | 0.675255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.103522 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.086281 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.103528 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.086285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.194176
|
||
|
||
|
||
Printed all double excitations greater than 0.047915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5967 % / 6.2872 %
|
||
|
||
||T1||/||T2|| : 3.6779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.671115 |
|
||
| 3 2 | 1 1 | 25 | | 0.671219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.123258 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.088136 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.123240 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.088123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.192993
|
||
|
||
|
||
Printed all double excitations greater than 0.052474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.0512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1908 % / 57.7580 %
|
||
|
||
||T1||/||T2|| : 0.8519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.316765 |
|
||
| 2 3 | 2 1 | 41 | | 0.323865 |
|
||
| 3 2 | 1 1 | 25 | | 0.316806 |
|
||
| 3 2 | 2 1 | 26 | | 0.323909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.392638 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.363668 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392587 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.363619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.129694
|
||
|
||
|
||
Printed all double excitations greater than 0.152248
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2787369912 7.5848193614
|
||
2 0.3449730070 9.3871930350
|
||
3 0.4826878089 13.1346034213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.087160683685184
|
||
@@ 5 2 -109.020924667918777
|
||
@@ 5 3 -108.883209866002929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6426 %
|
||
|
||
Double Excitation Contribution : 3.3574 %
|
||
|
||
||T1||/||T2|| : 5.3651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.690293 |
|
||
| 7 3 | 1 1 | 101 | | 0.690293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.037682 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.037682 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047342 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196614
|
||
|
||
Printed all double excitations greater than 0.036647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5706 %
|
||
|
||
Double Excitation Contribution : 4.4294 %
|
||
|
||
||T1||/||T2|| : 4.6450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.624580 |
|
||
| 5 1 | 2 3 | 58 | | -0.215575 |
|
||
| 6 2 | 1 1 | 85 | | -0.503494 |
|
||
| 7 3 | 1 1 | 101 | | -0.503494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053675 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.066606 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.066606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195520
|
||
|
||
Printed all double excitations greater than 0.042092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0282 %
|
||
|
||
Double Excitation Contribution : 6.9718 %
|
||
|
||
||T1||/||T2|| : 3.6529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.213233 |
|
||
| 5 1 | 1 3 | 57 | | 0.833026 |
|
||
| 6 2 | 1 1 | 85 | | 0.265618 |
|
||
| 7 3 | 1 1 | 101 | | 0.265618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.086484 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.070699 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.108291 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.108291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.192902
|
||
|
||
Printed all double excitations greater than 0.052808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1584729308 4.3122678066
|
||
2 0.2059958817 5.6054330831
|
||
3 0.3467977994 9.4368481622
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.207424744107087
|
||
@@ 5 2 -109.159901793181049
|
||
@@ 5 3 -109.019099875515138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2644 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 11.4747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.689777 |
|
||
| 7 3 | 1 1 | 101 | | 0.689777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004185 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008226 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006719 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005002 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005100 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007288 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.005531 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.008226 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007288 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006719 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005002 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005100 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.005531 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004185 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007610 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009095 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014085 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007401 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008212 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004098 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004238 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.016421 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004098 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004238 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004168 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004111 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.013815 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.014085 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011419 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007401 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009090 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008212 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.016421 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007610 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009095 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008022 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005832 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003634 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003634 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009176 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004662 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006099 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009176 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006099 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006063 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008258 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006363 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005179 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007619 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008153 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.005568 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005003 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009361 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005769 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006985 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003821 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003744 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009361 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005769 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009176 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006099 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009176 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004662 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006099 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006063 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009361 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005769 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.007619 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008153 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.005568 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006363 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005179 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005003 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006985 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003821 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003744 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008258 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009361 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005769 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.013815 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011419 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009090 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008022 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005832 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004168 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.003473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2009 % / 0.5974 %
|
||
|
||
||T1||/||T2|| : 11.1478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.695707 |
|
||
| 7 3 | 1 1 | 101 | | -0.695707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003910 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008520 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007251 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005134 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005434 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007637 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.005727 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008520 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.007637 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007251 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005134 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005434 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.005727 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003910 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.008021 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009269 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.015660 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013362 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010018 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.003904 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009599 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006847 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003991 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004888 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005014 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.017090 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003991 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004888 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005014 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.013717 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015660 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008523 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013362 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008226 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010018 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.003904 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.017090 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.008021 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.009269 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009599 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006847 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009021 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004918 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006064 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005719 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009114 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006144 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005474 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007678 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008650 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.005572 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004823 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009076 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005687 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009021 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004918 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006064 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005719 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007678 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.008650 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.005572 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006144 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005474 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004823 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009114 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009076 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005687 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005070 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004310 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003716 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004126 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005089 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004439 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005070 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004310 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.013717 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003716 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008523 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.008226 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004126 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005089 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.003574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5099 % / 1.0357 %
|
||
|
||
||T1||/||T2|| : 7.9814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.931176 |
|
||
| 5 1 | 2 3 | 58 | | -0.300627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043646 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043646 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035798 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2402123444 6.5365103963
|
||
2 0.4254175205 11.5761995994
|
||
3 0.6443536089 17.5337536182
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.125685330466212
|
||
@@ 6 2 -108.940480154417870
|
||
@@ 6 3 -108.721544066021664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4404 %
|
||
|
||
Double Excitation Contribution : 6.5596 %
|
||
|
||
||T1||/||T2|| : 3.7742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.953499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.080419 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.052940 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.107081 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.128498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.193329
|
||
|
||
Printed all double excitations greater than 0.051223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9867 %
|
||
|
||
Double Excitation Contribution : 3.0133 %
|
||
|
||
||T1||/||T2|| : 5.6733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.943076 |
|
||
| 5 2 | 2 1 | 50 | | -0.252250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.037823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
Printed all double excitations greater than 0.034718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1363 %
|
||
|
||
Double Excitation Contribution : 7.8637 %
|
||
|
||
||T1||/||T2|| : 3.4230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.206835 |
|
||
| 5 2 | 2 1 | 50 | | 0.924876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | -0.064786 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.113776 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.067110 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.126448 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.067095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.191975
|
||
|
||
Printed all double excitations greater than 0.056085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2064480043 5.6177359641
|
||
2 0.3828278642 10.4172760983
|
||
3 0.6381624232 17.3652828857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.159449670609732
|
||
@@ 6 2 -108.983069810725652
|
||
@@ 6 3 -108.727735251709419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5670 % / 1.2534 %
|
||
|
||
||T1||/||T2|| : 7.3438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.974608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.030698 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.027418 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052248 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041020 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198171
|
||
|
||
|
||
Printed all double excitations greater than 0.026985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2047 % / 0.6451 %
|
||
|
||
||T1||/||T2|| : 10.8015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.939596 |
|
||
| 5 2 | 2 1 | 50 | | -0.283358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004831 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.015410 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004226 |
|
||
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.003786 |
|
||
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.006072 |
|
||
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.011618 |
|
||
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | 0.007396 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.006223 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011681 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005707 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007517 |
|
||
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.003861 |
|
||
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004679 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007770 |
|
||
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.005020 |
|
||
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.005439 |
|
||
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004216 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007770 |
|
||
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004216 |
|
||
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.005535 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.009615 |
|
||
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.006629 |
|
||
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003822 |
|
||
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004069 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004624 |
|
||
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.003974 |
|
||
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.005063 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007356 |
|
||
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.003953 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.005506 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.005081 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.007469 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.009197 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.015054 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.015424 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.009968 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.012186 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | 0.004194 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.010876 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006234 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007970 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.005041 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.008018 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.015124 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.010289 |
|
||
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | 0.004056 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016715 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.003854 |
|
||
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004137 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004156 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004064 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.003870 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.005056 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.005606 |
|
||
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004534 |
|
||
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | 0.003895 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004373 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004163 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010465 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.004357 |
|
||
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004474 |
|
||
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.003966 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005171 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.008022 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.007065 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.004912 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | -0.005199 |
|
||
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.006288 |
|
||
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.005126 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004798 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004052 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.004086 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.012762 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004132 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004782 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.004573 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004958 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004366 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004427 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006366 |
|
||
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003949 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008726 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.005031 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007396 |
|
||
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.003822 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005178 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | 0.006636 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.009577 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | 0.003790 |
|
||
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.008170 |
|
||
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.003830 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005242 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.005901 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005242 |
|
||
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004336 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007455 |
|
||
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004278 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004782 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004650 |
|
||
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004204 |
|
||
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004333 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006123 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.005020 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.009639 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004381 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004223 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007329 |
|
||
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004079 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.006540 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.003687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8331 % / 2.0551 %
|
||
|
||
||T1||/||T2|| : 5.7985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.275684 |
|
||
| 5 2 | 2 1 | 50 | | 0.843996 |
|
||
| 6 1 | 1 2 | 17 | | 0.363386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.047688 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.053452 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045014 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.046835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.197091
|
||
|
||
|
||
Printed all double excitations greater than 0.033990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2402123444 6.5365103963
|
||
2 0.4254175205 11.5761995994
|
||
3 0.6443536089 17.5337536182
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.125685330466226
|
||
@@ 7 2 -108.940480154417870
|
||
@@ 7 3 -108.721544066021664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4404 %
|
||
|
||
Double Excitation Contribution : 6.5596 %
|
||
|
||
||T1||/||T2|| : 3.7742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.953499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.080419 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.052940 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.128498 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.107081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.193329
|
||
|
||
Printed all double excitations greater than 0.051223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9867 %
|
||
|
||
Double Excitation Contribution : 3.0133 %
|
||
|
||
||T1||/||T2|| : 5.6733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.943076 |
|
||
| 5 3 | 2 1 | 58 | | -0.252250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.037823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
Printed all double excitations greater than 0.034718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1363 %
|
||
|
||
Double Excitation Contribution : 7.8637 %
|
||
|
||
||T1||/||T2|| : 3.4230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.206835 |
|
||
| 5 3 | 2 1 | 58 | | 0.924876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | -0.064786 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.126448 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.067095 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.113776 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.067110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.191975
|
||
|
||
Printed all double excitations greater than 0.056085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2064480043 5.6177359641
|
||
2 0.3828278642 10.4172760983
|
||
3 0.6381624232 17.3652828857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.159449670609760
|
||
@@ 7 2 -108.983069810725638
|
||
@@ 7 3 -108.727735251709419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5670 % / 1.2534 %
|
||
|
||
||T1||/||T2|| : 7.3438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.974608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.030698 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.027418 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041020 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041074 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198171
|
||
|
||
|
||
Printed all double excitations greater than 0.026985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2047 % / 0.6451 %
|
||
|
||
||T1||/||T2|| : 10.8015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.939596 |
|
||
| 5 3 | 2 1 | 58 | | -0.283358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004831 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.015410 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004226 |
|
||
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.003786 |
|
||
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.006072 |
|
||
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.011618 |
|
||
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | 0.007396 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.006223 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011681 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005707 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007517 |
|
||
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.003861 |
|
||
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004679 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007770 |
|
||
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004216 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007770 |
|
||
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.005020 |
|
||
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.005439 |
|
||
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004216 |
|
||
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.005535 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.009615 |
|
||
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.006629 |
|
||
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003822 |
|
||
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004069 |
|
||
| 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.003870 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.005606 |
|
||
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004534 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006234 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.005041 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.008018 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.015124 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.010289 |
|
||
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | 0.004056 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016715 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.003854 |
|
||
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004137 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007970 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004156 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.005081 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.009197 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.015424 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.012186 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.006540 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.010876 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004624 |
|
||
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.003974 |
|
||
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.005063 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007356 |
|
||
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.003953 |
|
||
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | 0.003895 |
|
||
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004336 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004782 |
|
||
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004650 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004373 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004163 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010465 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.012762 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005242 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004132 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004782 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.004573 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004958 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004366 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004427 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.007065 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.004912 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | -0.005199 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.006288 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007455 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008726 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004278 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.005031 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006366 |
|
||
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003949 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007396 |
|
||
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.003822 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005178 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | 0.006636 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.009577 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | 0.003790 |
|
||
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.008170 |
|
||
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.005126 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004204 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004798 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005242 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.005901 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.004357 |
|
||
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004474 |
|
||
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.003966 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005171 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.008022 |
|
||
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.003830 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004052 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.004086 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003800 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006123 |
|
||
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004064 |
|
||
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.005056 |
|
||
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004079 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.005020 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.009639 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004381 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004223 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007329 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.005506 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004333 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.007469 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.015054 |
|
||
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.009968 |
|
||
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | -0.004194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.003687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8331 % / 2.0551 %
|
||
|
||
||T1||/||T2|| : 5.7985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.275684 |
|
||
| 5 3 | 2 1 | 58 | | 0.843996 |
|
||
| 7 1 | 1 2 | 17 | | 0.363386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.046835 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.053452 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045014 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.047688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.197091
|
||
|
||
|
||
Printed all double excitations greater than 0.033990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2482826299 6.7561140342
|
||
2 0.2787371150 7.5848227311
|
||
3 0.7504018293 20.4194724884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.117615045020713
|
||
@@ 8 2 -109.087160559850645
|
||
@@ 8 3 -108.615495845618483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2031 %
|
||
|
||
Double Excitation Contribution : 2.7969 %
|
||
|
||
||T1||/||T2|| : 5.8952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.690965 |
|
||
| 7 2 | 1 1 | 25 | | -0.690958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.035523 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.035524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197183
|
||
|
||
Printed all double excitations greater than 0.033448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6426 %
|
||
|
||
Double Excitation Contribution : 3.3574 %
|
||
|
||
||T1||/||T2|| : 5.3652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.690292 |
|
||
| 7 2 | 1 1 | 25 | | 0.690295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.036954 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.036955 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047341 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196614
|
||
|
||
Printed all double excitations greater than 0.036646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4512 %
|
||
|
||
Double Excitation Contribution : 7.5488 %
|
||
|
||
||T1||/||T2|| : 3.4996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.671913 |
|
||
| 7 2 | 2 1 | 26 | | 0.671875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.081067 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.093515 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.093525 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.081058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.192303
|
||
|
||
Printed all double excitations greater than 0.054950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2059938365 5.6053774285
|
||
2 0.2452565281 6.6737696153
|
||
3 0.7478732035 20.3506650807
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.159903838447391
|
||
@@ 8 2 -109.120641146826813
|
||
@@ 8 3 -108.618024471399977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2009 % / 0.5974 %
|
||
|
||
||T1||/||T2|| : 11.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.695719 |
|
||
| 7 2 | 1 1 | 25 | | 0.695697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.008522 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.007637 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005727 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.008520 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.007637 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005727 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003910 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.007252 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005134 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005434 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003910 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.007252 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005134 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005435 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004442 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005717 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004347 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014980 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009969 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008975 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.017769 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.011414 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.010315 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003720 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.013716 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.017766 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.008523 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.011414 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008227 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.010315 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003719 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014983 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.009969 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008975 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005717 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004346 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004442 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009022 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006065 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004918 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005719 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009115 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.006145 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005474 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.007680 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.008650 |
|
||
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.005573 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.004823 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005089 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009077 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005687 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004918 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009022 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006065 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005719 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009077 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.007678 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.008651 |
|
||
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.005573 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.006145 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005474 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.004823 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005687 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009115 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005089 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005070 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004309 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004125 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003748 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005290 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.003991 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004439 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005070 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004310 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004439 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.013717 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.008523 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008227 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004125 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005289 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003748 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.003991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.003574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2397 % / 0.8005 %
|
||
|
||
||T1||/||T2|| : 9.7536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.697016 |
|
||
| 7 2 | 1 1 | 25 | | 0.697017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.020782 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.020786 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023475 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4878 % / 1.6455 %
|
||
|
||
||T1||/||T2|| : 6.7731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.688200 |
|
||
| 7 2 | 2 1 | 26 | | 0.688295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.036114 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.042286 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.042305 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.036098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.197855
|
||
|
||
|
||
Printed all double excitations greater than 0.029212
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3658976748974112
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0169373646824056
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1665852798765997
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1721670069545240
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1805823835402123
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1841588094600723
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1853728883592396
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1856966019332731
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1858413295949504
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1858612458671587
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1858460958262924
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1858571847618009
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1858544375305655
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1858548313117439
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1858549328669312
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1858551713938539
|
||
Iter. 16: Coupled cluster CCSD energy : -109.1858552945195129
|
||
Iter. 17: Coupled cluster CCSD energy : -109.1858553211394138
|
||
Iter. 18: Coupled cluster CCSD energy : -109.1858553039405137
|
||
Iter. 19: Coupled cluster CCSD energy : -109.1858553127409550
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.185855312741
|
||
Final 2-norm of the CC vector function: 2.84365015D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5984170733
|
||
|
||
Total RSTAR energy: -109.3658976749
|
||
|
||
Total CCSD energy: -109.1858553127
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2655899714 7.2270707550
|
||
2 0.4255583489 11.5800317354
|
||
3 0.4962677493 13.5041323970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.920265341306603
|
||
@@ 1 2 -108.760296963852795
|
||
@@ 1 3 -108.689587563448370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2289 %
|
||
|
||
Double Excitation Contribution : 98.7711 %
|
||
|
||
||T1||/||T2|| : 0.1115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.066033 |
|
||
| 2 2 | 2 1 | 83 | | 0.026674 |
|
||
| 3 3 | 1 1 | 97 | | -0.066033 |
|
||
| 3 3 | 2 1 | 98 | | 0.026674 |
|
||
| 5 5 | 1 2 | 140 | | -0.026999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393793 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393793 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.022171
|
||
|
||
Printed all double excitations greater than 0.198767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9724 %
|
||
|
||
Double Excitation Contribution : 98.0276 %
|
||
|
||
||T1||/||T2|| : 0.1418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.029364 |
|
||
| 2 2 | 1 1 | 82 | | -0.085094 |
|
||
| 2 2 | 2 1 | 83 | | 0.031383 |
|
||
| 3 3 | 1 1 | 97 | | -0.085094 |
|
||
| 3 3 | 2 1 | 98 | | 0.031383 |
|
||
| 5 5 | 1 2 | 140 | | -0.031290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.306927 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.221851 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.306927 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.548109 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.260515 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.548109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.028089
|
||
|
||
Printed all double excitations greater than 0.198018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3950 %
|
||
|
||
Double Excitation Contribution : 94.6050 %
|
||
|
||
||T1||/||T2|| : 0.2388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.194556 |
|
||
| 5 5 | 1 2 | 140 | | -0.112639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.561942 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.253829 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.561942 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.253829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9005
|
||
|
||
Printed all single excitations greater than 0.046454
|
||
|
||
Printed all double excitations greater than 0.194530
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4532318233 12.3330652799
|
||
2 0.4730846682 12.8732886700
|
||
3 0.5226109468 14.2209672652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.732623489442972
|
||
@@ 1 2 -108.712770644548726
|
||
@@ 1 3 -108.663244365959002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.3412 %
|
||
|
||
Double Excitation Contribution (+/-): 65.5637 % / 22.0951 %
|
||
|
||
||T1||/||T2|| : 0.3752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.136948 |
|
||
| 3 3 | 1 1 | 97 | | 0.136948 |
|
||
| 5 5 | 1 2 | 140 | | -0.260024 |
|
||
| 5 5 | 2 2 | 141 | | 0.085795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.215988 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277523 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.215988 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277523 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.732248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
|
||
Printed all single excitations greater than 0.070260
|
||
|
||
|
||
Printed all double excitations greater than 0.187253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1803 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0155 % / 82.8041 %
|
||
|
||
||T1||/||T2|| : 0.4231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.360757 |
|
||
| 5 5 | 2 2 | 141 | | 0.106621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.592720 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.205814 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.592720 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.205814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.077924
|
||
|
||
|
||
Printed all double excitations greater than 0.184195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4342 % / 1.4987 %
|
||
|
||
||T1||/||T2|| : 7.1229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.926427 |
|
||
| 5 5 | 1 2 | 140 | | -0.228671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.030896 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.030896 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.038347 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.032153 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.032153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.198058
|
||
|
||
|
||
Printed all double excitations greater than 0.027806
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3615794504 9.8390773486
|
||
2 0.4589683277 12.4891635051
|
||
3 0.4860944906 13.2273039463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.824275862293590
|
||
@@ 2 2 -108.726886985044871
|
||
@@ 2 3 -108.699760822130798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3626 %
|
||
|
||
Double Excitation Contribution : 76.6374 %
|
||
|
||
||T1||/||T2|| : 0.5521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.101798 |
|
||
| 6 5 | 1 2 | 97 | | 0.461196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.655122 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.185413 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.493385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.096670
|
||
|
||
Printed all double excitations greater than 0.175086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4861 %
|
||
|
||
Double Excitation Contribution : 83.5139 %
|
||
|
||
||T1||/||T2|| : 0.4443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.100366 |
|
||
| 6 5 | 1 2 | 97 | | -0.382327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.225653 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.740177 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.369958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.081206
|
||
|
||
Printed all double excitations greater than 0.182772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.6588 %
|
||
|
||
Double Excitation Contribution : 52.3412 %
|
||
|
||
||T1||/||T2|| : 0.9542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.675993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.148826 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.360424 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.206409 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.288483 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.273996 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.234765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.138071
|
||
|
||
Printed all double excitations greater than 0.144694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3353241468 9.1246341926
|
||
2 0.3642262689 9.9111009437
|
||
3 0.4108104672 11.1787214606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.850531165972910
|
||
@@ 2 2 -108.821629043792726
|
||
@@ 2 3 -108.775044845535277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9679 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3899 % / 90.6422 %
|
||
|
||
||T1||/||T2|| : 0.1749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.142074 |
|
||
| 2 1 | 2 3 | 32 | | 0.051786 |
|
||
| 2 1 | 3 3 | 33 | | 0.044154 |
|
||
| 6 5 | 1 2 | 97 | | -0.046941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.614151 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.241258 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.034455
|
||
|
||
|
||
Printed all double excitations greater than 0.197010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.1283 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2894 % / 13.5824 %
|
||
|
||
||T1||/||T2|| : 2.1437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.890079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.165839 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.199473 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.263786 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.128856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.181249
|
||
|
||
|
||
Printed all double excitations greater than 0.084550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.9194 %
|
||
|
||
Double Excitation Contribution (+/-): 18.1538 % / 17.9268 %
|
||
|
||
||T1||/||T2|| : 1.3310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.781926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.414606 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.307887 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.212588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.159899
|
||
|
||
|
||
Printed all double excitations greater than 0.120134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3615794504 9.8390773486
|
||
2 0.4589683277 12.4891635051
|
||
3 0.4860944906 13.2273039463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.824275862293575
|
||
@@ 3 2 -108.726886985044885
|
||
@@ 3 3 -108.699760822130798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3626 %
|
||
|
||
Double Excitation Contribution : 76.6374 %
|
||
|
||
||T1||/||T2|| : 0.5521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.101798 |
|
||
| 7 5 | 1 2 | 97 | | 0.461196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.185413 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.655122 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.493385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.096670
|
||
|
||
Printed all double excitations greater than 0.175086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4861 %
|
||
|
||
Double Excitation Contribution : 83.5139 %
|
||
|
||
||T1||/||T2|| : 0.4443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.100366 |
|
||
| 7 5 | 1 2 | 97 | | -0.382327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.225653 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.369958 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.740177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.081206
|
||
|
||
Printed all double excitations greater than 0.182772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.6588 %
|
||
|
||
Double Excitation Contribution : 52.3412 %
|
||
|
||
||T1||/||T2|| : 0.9542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.675993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.148826 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.288483 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.206409 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.360424 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.234765 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.273996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.138071
|
||
|
||
Printed all double excitations greater than 0.144694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3353241468 9.1246341926
|
||
2 0.3642262689 9.9111009437
|
||
3 0.4108104672 11.1787214606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.850531165972910
|
||
@@ 3 2 -108.821629043792711
|
||
@@ 3 3 -108.775044845535277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9679 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3899 % / 90.6422 %
|
||
|
||
||T1||/||T2|| : 0.1749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.142074 |
|
||
| 3 1 | 2 3 | 32 | | 0.051786 |
|
||
| 3 1 | 3 3 | 33 | | 0.044154 |
|
||
| 7 5 | 1 2 | 97 | | -0.046941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.614151 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.241258 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.034455
|
||
|
||
|
||
Printed all double excitations greater than 0.197010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.1283 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2894 % / 13.5824 %
|
||
|
||
||T1||/||T2|| : 2.1437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.890079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.263786 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.165839 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.199473 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.128856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.181249
|
||
|
||
|
||
Printed all double excitations greater than 0.084550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.9194 %
|
||
|
||
Double Excitation Contribution (+/-): 18.1538 % / 17.9268 %
|
||
|
||
||T1||/||T2|| : 1.3310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.781926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.307887 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.414606 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.212588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.159899
|
||
|
||
|
||
Printed all double excitations greater than 0.120134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3955430767 10.7632746327
|
||
2 0.4051432449 11.0245084975
|
||
3 0.4380942573 11.9211511551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.790312236003771
|
||
@@ 4 2 -108.780712067825661
|
||
@@ 4 3 -108.747761055456891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5443 %
|
||
|
||
Double Excitation Contribution : 94.4557 %
|
||
|
||
||T1||/||T2|| : 0.2423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.152267 |
|
||
| 2 3 | 2 1 | 41 | | 0.051822 |
|
||
| 3 2 | 1 1 | 25 | | -0.152267 |
|
||
| 3 2 | 2 1 | 26 | | 0.051822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.495095 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.403910 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.495102 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.403904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9318
|
||
|
||
Printed all single excitations greater than 0.047093
|
||
|
||
Printed all double excitations greater than 0.194377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0119 %
|
||
|
||
Double Excitation Contribution : 99.9881 %
|
||
|
||
||T1||/||T2|| : 0.0109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.002994 |
|
||
| 2 3 | 5 1 | 44 | | 0.006408 |
|
||
| 3 2 | 1 1 | 25 | | -0.002994 |
|
||
| 3 2 | 5 1 | 29 | | 0.006415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.442769 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.535924 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.442419 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.535573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.002183
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8939 %
|
||
|
||
Double Excitation Contribution : 94.1061 %
|
||
|
||
||T1||/||T2|| : 0.2503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.159744 |
|
||
| 3 2 | 1 1 | 25 | | -0.159744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.460968 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.460979 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.460969 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.460980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.048555
|
||
|
||
Printed all double excitations greater than 0.194017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2648775474 7.2076847097
|
||
2 0.3249494491 8.8423243072
|
||
3 0.4196340908 11.4188244716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.920977765385828
|
||
@@ 4 2 -108.860905863681438
|
||
@@ 4 3 -108.766221221969943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0730 % / 99.6553 %
|
||
|
||
||T1||/||T2|| : 0.0522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.031657 |
|
||
| 2 3 | 5 1 | 44 | | 0.011335 |
|
||
| 3 2 | 1 1 | 25 | | -0.031657 |
|
||
| 3 2 | 5 1 | 29 | | 0.011335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488274 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483808 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488274 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.010424
|
||
|
||
|
||
Printed all double excitations greater than 0.199728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 98.7797 %
|
||
|
||
||T1||/||T2|| : 0.1032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.067317 |
|
||
| 3 2 | 1 1 | 25 | | 0.067317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.493995 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.476212 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.493995 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.476212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.020528
|
||
|
||
|
||
Printed all double excitations greater than 0.198944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8919 %
|
||
|
||
Double Excitation Contribution (+/-): 8.5687 % / 78.5394 %
|
||
|
||
||T1||/||T2|| : 0.3847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.232676 |
|
||
| 2 3 | 2 1 | 41 | | -0.080265 |
|
||
| 3 2 | 1 1 | 25 | | -0.232676 |
|
||
| 3 2 | 2 1 | 26 | | 0.080265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.251885 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.388451 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.406796 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.388451 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.406796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9041
|
||
|
||
|
||
Printed all single excitations greater than 0.071811
|
||
|
||
|
||
Printed all double excitations greater than 0.186663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1807172740 4.9175671772
|
||
2 0.2840346645 7.7289763847
|
||
3 0.5354110410 14.5692755460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.005138038702071
|
||
@@ 5 2 -108.901820648238811
|
||
@@ 5 3 -108.650444271774276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8453 %
|
||
|
||
Double Excitation Contribution : 5.1547 %
|
||
|
||
||T1||/||T2|| : 4.2895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.682256 |
|
||
| 7 3 | 1 1 | 101 | | 0.682256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.050924 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.076701 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.076701 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.050924 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059895 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194777
|
||
|
||
Printed all double excitations greater than 0.045408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1780 %
|
||
|
||
Double Excitation Contribution : 4.8220 %
|
||
|
||
||T1||/||T2|| : 4.4428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.653888 |
|
||
| 5 1 | 2 3 | 58 | | -0.254149 |
|
||
| 6 2 | 1 1 | 85 | | -0.472458 |
|
||
| 7 3 | 1 1 | 101 | | -0.472458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053399 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.047141 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.047141 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.045492 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.045492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6862 %
|
||
|
||
Double Excitation Contribution : 6.3138 %
|
||
|
||
||T1||/||T2|| : 3.8521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.207878 |
|
||
| 5 1 | 1 3 | 57 | | 0.685295 |
|
||
| 5 1 | 2 3 | 58 | | 0.388887 |
|
||
| 6 2 | 1 1 | 85 | | 0.322187 |
|
||
| 7 3 | 1 1 | 101 | | 0.322187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051542 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.065960 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.056285 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069555 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069555 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.063564 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.063564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.193583
|
||
|
||
Printed all double excitations greater than 0.050255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0299662687 0.8154236503
|
||
2 0.1015104138 2.7622388717
|
||
3 0.2835401519 7.7155200123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.155889044062661
|
||
@@ 5 2 -109.084344898921657
|
||
@@ 5 3 -108.902315160842122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1688 % / 0.4126 %
|
||
|
||
||T1||/||T2|| : 13.0768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.690025 |
|
||
| 7 3 | 1 1 | 101 | | 0.690025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004344 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003586 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006143 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005562 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004323 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004278 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006152 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003948 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006143 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006152 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005562 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004323 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004278 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003948 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004344 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003586 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003133 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004587 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003390 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004797 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | -0.003213 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006567 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003198 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003390 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004797 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | -0.003213 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003198 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003676 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003509 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008048 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004587 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007834 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005499 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006567 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003133 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006600 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004646 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003180 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003180 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003357 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010380 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005465 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003800 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006547 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010380 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006547 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003758 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004066 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003066 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003521 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003376 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007153 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003545 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003758 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003418 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012005 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003172 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004467 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004145 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004743 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006279 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003775 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003809 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010561 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003131 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006038 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003746 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006637 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003372 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003425 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003325 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010561 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006038 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003746 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003766 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003357 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010380 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006547 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010380 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005465 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003800 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006547 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004066 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003066 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003521 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003376 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007153 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003758 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003545 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003758 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003418 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010561 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006038 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003746 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004743 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006279 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003775 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004467 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004145 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003809 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006637 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003372 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003425 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003325 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003746 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012005 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003172 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010561 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003131 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006038 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003766 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008048 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007834 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005499 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006600 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004646 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003676 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199418
|
||
|
||
|
||
Printed all double excitations greater than 0.003050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0906 % / 0.6229 %
|
||
|
||
||T1||/||T2|| : 11.7963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.695645 |
|
||
| 7 3 | 1 1 | 101 | | -0.695645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.019287 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.019287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.016894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1747 % / 0.8693 %
|
||
|
||
||T1||/||T2|| : 9.7357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.916466 |
|
||
| 5 1 | 2 3 | 58 | | -0.343279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.029514 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.029514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1822589452 4.9595181840
|
||
2 0.3325726381 9.0497618319
|
||
3 0.5738566556 15.6154339380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.003596367523798
|
||
@@ 6 2 -108.853282674685403
|
||
@@ 6 3 -108.611998657104564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6473 %
|
||
|
||
Double Excitation Contribution : 5.3527 %
|
||
|
||
||T1||/||T2|| : 4.2050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.962246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.060229 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063698 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194574
|
||
|
||
Printed all double excitations greater than 0.046272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9399 %
|
||
|
||
Double Excitation Contribution : 4.0601 %
|
||
|
||
||T1||/||T2|| : 4.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.925794 |
|
||
| 5 2 | 2 1 | 50 | | -0.290549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.041311 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.040299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.4732 %
|
||
|
||
Double Excitation Contribution : 41.5268 %
|
||
|
||
||T1||/||T2|| : 1.1866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 50 | | 0.307478 |
|
||
| 6 1 | 1 2 | 17 | | 0.675840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.167344 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.455444 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.293209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9342
|
||
|
||
Printed all single excitations greater than 0.152936
|
||
|
||
Printed all double excitations greater than 0.128883
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1383573461 3.7648949034
|
||
2 0.2859432392 7.7809113428
|
||
3 0.5843745013 15.9016390761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.047497966624405
|
||
@@ 6 2 -108.899912073588524
|
||
@@ 6 3 -108.601480811486951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 1.0189 %
|
||
|
||
||T1||/||T2|| : 9.1588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.978078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037807 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.026319 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198818
|
||
|
||
|
||
Printed all double excitations greater than 0.021708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.8166 %
|
||
|
||
||T1||/||T2|| : 10.2779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.928179 |
|
||
| 5 2 | 2 1 | 50 | | -0.315776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.019745 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.020133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2790 % / 11.4516 %
|
||
|
||
||T1||/||T2|| : 2.7431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.908691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.128696 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.083648 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.236708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.187904
|
||
|
||
|
||
Printed all double excitations greater than 0.068500
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1822589452 4.9595181840
|
||
2 0.3325726381 9.0497618318
|
||
3 0.5738566556 15.6154339380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.003596367523784
|
||
@@ 7 2 -108.853282674685417
|
||
@@ 7 3 -108.611998657104564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6473 %
|
||
|
||
Double Excitation Contribution : 5.3527 %
|
||
|
||
||T1||/||T2|| : 4.2050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.962246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.060229 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111012 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194574
|
||
|
||
Printed all double excitations greater than 0.046272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9399 %
|
||
|
||
Double Excitation Contribution : 4.0601 %
|
||
|
||
||T1||/||T2|| : 4.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.925794 |
|
||
| 5 3 | 2 1 | 58 | | -0.290549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.041311 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.040299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.4732 %
|
||
|
||
Double Excitation Contribution : 41.5268 %
|
||
|
||
||T1||/||T2|| : 1.1866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 58 | | 0.307478 |
|
||
| 7 1 | 1 2 | 17 | | 0.675840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.455444 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.167344 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.293209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9342
|
||
|
||
Printed all single excitations greater than 0.152936
|
||
|
||
Printed all double excitations greater than 0.128883
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1383573461 3.7648949034
|
||
2 0.2859432392 7.7809113428
|
||
3 0.5843745013 15.9016390761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.047497966624391
|
||
@@ 7 2 -108.899912073588524
|
||
@@ 7 3 -108.601480811486937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 1.0189 %
|
||
|
||
||T1||/||T2|| : 9.1588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.978078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.026319 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026641 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198818
|
||
|
||
|
||
Printed all double excitations greater than 0.021708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 0.8166 %
|
||
|
||
||T1||/||T2|| : 10.2779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.928179 |
|
||
| 5 3 | 2 1 | 58 | | -0.315776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.019745 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.020133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2790 % / 11.4516 %
|
||
|
||
||T1||/||T2|| : 2.7431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.908691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.083648 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.128696 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.236708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.187904
|
||
|
||
|
||
Printed all double excitations greater than 0.068500
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1572762350 4.2797040563
|
||
2 0.1807175566 4.9175748652
|
||
3 0.6899612327 18.7748001917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.028579077790468
|
||
@@ 8 2 -109.005137756175628
|
||
@@ 8 3 -108.495894080088718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4493 %
|
||
|
||
Double Excitation Contribution : 3.5507 %
|
||
|
||
||T1||/||T2|| : 5.2119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.687348 |
|
||
| 7 2 | 1 1 | 25 | | -0.687348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.039132 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.039132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.196417
|
||
|
||
Printed all double excitations greater than 0.037686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8453 %
|
||
|
||
Double Excitation Contribution : 5.1547 %
|
||
|
||
||T1||/||T2|| : 4.2895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.682256 |
|
||
| 7 2 | 1 1 | 25 | | 0.682256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.059896 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.059896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194777
|
||
|
||
Printed all double excitations greater than 0.045408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3642 %
|
||
|
||
Double Excitation Contribution : 15.6358 %
|
||
|
||
||T1||/||T2|| : 2.3228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.639520 |
|
||
| 7 2 | 2 1 | 26 | | 0.639505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.128535 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.107966 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.107964 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.128537 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.146820 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.087908 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.087910 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.146822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.183700
|
||
|
||
Printed all double excitations greater than 0.079084
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1015102130 2.7622334078
|
||
2 0.1414004281 3.8477013773
|
||
3 0.6923000560 18.8384428126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.084345099716359
|
||
@@ 8 2 -109.044454884609735
|
||
@@ 8 3 -108.493555256732421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0906 % / 0.6229 %
|
||
|
||
||T1||/||T2|| : 11.7963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.695643 |
|
||
| 7 2 | 1 1 | 25 | | 0.695643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006844 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006205 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004321 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006844 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006205 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004321 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004443 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006319 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004301 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004696 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003723 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004443 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003723 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006319 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004301 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004696 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005528 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003708 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009145 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006909 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005412 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015459 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008681 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008094 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015459 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008681 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008094 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009145 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006909 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005412 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005528 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003708 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003407 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010642 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006603 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005561 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003884 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003658 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006737 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003809 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003390 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012371 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003981 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.003513 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006126 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004150 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003545 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004906 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003444 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010566 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006014 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003786 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003679 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003407 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005561 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003884 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010642 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006603 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003658 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006737 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003809 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003390 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010566 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.003513 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006126 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003981 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004150 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003444 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003545 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006014 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003786 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012371 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004906 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003679 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005176 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005260 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003595 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011262 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006472 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005506 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005645 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004141 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006939 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004380 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003462 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003891 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005738 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003470 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003437 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006446 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003432 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005176 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005260 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003595 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006446 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003462 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005738 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011262 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006472 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005506 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005645 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003470 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003437 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006939 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003891 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003432 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004141 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.003379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 1.0385 %
|
||
|
||
||T1||/||T2|| : 9.2955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.695760 |
|
||
| 7 2 | 1 1 | 25 | | 0.695760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029632 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6429 % / 3.5865 %
|
||
|
||
||T1||/||T2|| : 4.7586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.678906 |
|
||
| 7 2 | 2 1 | 26 | | 0.678924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.048999 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.073978 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.046671 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.073980 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.048998 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.042674 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.042675 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.046670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.195725
|
||
|
||
|
||
Printed all double excitations greater than 0.041131
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1858553127409550
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2699615734176746
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2422945118329665
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2450373466771367
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2467203587876838
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2477606989912857
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2483665265401669
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2486268872138737
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2486572660774158
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2486667458448011
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2486624457921067
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2486659203315753
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2486670619813935
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2486685472088226
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2486690868941679
|
||
Iter. 15: Coupled cluster CC3 energy : -109.2486692319833850
|
||
Iter. 16: Coupled cluster CC3 energy : -109.2486692614190105
|
||
Iter. 17: Coupled cluster CC3 energy : -109.2486692619266364
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.248669261927
|
||
Final 2-norm of the CC vector function: 3.07287248D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5984170733
|
||
|
||
Total RSTAR energy: -109.1858553127
|
||
|
||
Total CC3 energy: -109.2486692619
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1847325755 5.0268290883
|
||
2 0.3371636273 9.1746890030
|
||
3 0.3980220045 10.8307296879
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.063936686415090
|
||
@@ 1 2 -108.911505634667009
|
||
@@ 1 3 -108.850647257448912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8210 %
|
||
|
||
Double Excitation Contribution : 99.1790 %
|
||
|
||
||T1||/||T2|| : 0.0910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.019812 |
|
||
| 2 2 | 1 1 | 82 | | -0.053724 |
|
||
| 2 2 | 2 1 | 83 | | 0.022185 |
|
||
| 3 3 | 1 1 | 97 | | -0.053724 |
|
||
| 3 3 | 2 1 | 98 | | 0.022185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393612 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.209218 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393612 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.018121
|
||
|
||
Printed all double excitations greater than 0.199177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6502 %
|
||
|
||
Double Excitation Contribution : 99.3498 %
|
||
|
||
||T1||/||T2|| : 0.0809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.030287 |
|
||
| 2 2 | 1 1 | 82 | | -0.046458 |
|
||
| 2 2 | 2 1 | 83 | | 0.018854 |
|
||
| 3 3 | 1 1 | 97 | | -0.046458 |
|
||
| 3 3 | 2 1 | 98 | | 0.018854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.288010 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.253456 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.288010 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.537973 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.246471 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.537973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.016127
|
||
|
||
Printed all double excitations greater than 0.199349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5098 %
|
||
|
||
Double Excitation Contribution : 99.4902 %
|
||
|
||
||T1||/||T2|| : 0.0716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.043302 |
|
||
| 1 1 | 2 3 | 56 | | -0.020725 |
|
||
| 5 5 | 1 2 | 140 | | -0.039612 |
|
||
| 5 5 | 2 2 | 141 | | 0.017000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.589765 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.224408 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.589765 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.224408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8947
|
||
|
||
Printed all single excitations greater than 0.014280
|
||
|
||
Printed all double excitations greater than 0.199490
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188572 5.131302
|
||
2 0.341787 9.300497
|
||
3 0.402856 10.962275
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188396 5.126516
|
||
2 0.341570 9.294603
|
||
3 0.402630 10.956123
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188404 5.126747
|
||
2 0.341580 9.294877
|
||
3 0.402640 10.956401
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.846028903559059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8464 %
|
||
|
||
Double Excitation Contribution : 99.1536 %
|
||
|
||
||T1||/||T2|| : 0.0924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.019356 |
|
||
| 2 2 | 1 1 | 82 | | -0.054701 |
|
||
| 2 2 | 2 1 | 83 | | 0.022513 |
|
||
| 3 3 | 1 1 | 97 | | -0.054701 |
|
||
| 3 3 | 2 1 | 98 | | 0.022513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393827 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.209021 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393827 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.018400
|
||
|
||
Printed all double excitations greater than 0.199152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6893 %
|
||
|
||
Double Excitation Contribution : 99.3107 %
|
||
|
||
||T1||/||T2|| : 0.0833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.030240 |
|
||
| 2 2 | 1 1 | 82 | | -0.048207 |
|
||
| 2 2 | 2 1 | 83 | | 0.019406 |
|
||
| 3 3 | 1 1 | 97 | | -0.048207 |
|
||
| 3 3 | 2 1 | 98 | | 0.019406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.289850 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.252363 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.289850 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.538914 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.245784 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.538914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9377
|
||
|
||
Printed all single excitations greater than 0.016605
|
||
|
||
Printed all double excitations greater than 0.199310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5704 %
|
||
|
||
Double Excitation Contribution : 99.4296 %
|
||
|
||
||T1||/||T2|| : 0.0757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.046342 |
|
||
| 1 1 | 2 3 | 56 | | -0.021776 |
|
||
| 5 5 | 1 2 | 140 | | -0.043417 |
|
||
| 5 5 | 2 2 | 141 | | 0.017919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.585822 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.233889 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.585822 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.233889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8948
|
||
|
||
Printed all single excitations greater than 0.015105
|
||
|
||
Printed all double excitations greater than 0.199429
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.341580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190645 5.187727
|
||
2 0.344251 9.367548
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190546 5.185022
|
||
2 0.344139 9.364496
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190550 5.185131
|
||
2 0.344144 9.364624
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.904525668130205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8621 %
|
||
|
||
Double Excitation Contribution : 99.1379 %
|
||
|
||
||T1||/||T2|| : 0.0933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.019102 |
|
||
| 2 2 | 1 1 | 82 | | -0.055282 |
|
||
| 2 2 | 2 1 | 83 | | 0.022719 |
|
||
| 3 3 | 1 1 | 97 | | -0.055282 |
|
||
| 3 3 | 2 1 | 98 | | 0.022719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393953 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.208899 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393953 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.018570
|
||
|
||
Printed all double excitations greater than 0.199136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7122 %
|
||
|
||
Double Excitation Contribution : 99.2878 %
|
||
|
||
||T1||/||T2|| : 0.0847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.030217 |
|
||
| 2 2 | 1 1 | 82 | | -0.049194 |
|
||
| 2 2 | 2 1 | 83 | | 0.019731 |
|
||
| 3 3 | 1 1 | 97 | | -0.049194 |
|
||
| 3 3 | 2 1 | 98 | | 0.019731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.290816 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.251801 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.290816 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.539397 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.245529 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.539397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.016879
|
||
|
||
Printed all double excitations greater than 0.199286
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195778 5.327398
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195613 5.322909
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195619 5.323053
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.053050655973180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8970 %
|
||
|
||
Double Excitation Contribution : 99.1030 %
|
||
|
||
||T1||/||T2|| : 0.0951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.056535 |
|
||
| 2 2 | 2 1 | 83 | | 0.023161 |
|
||
| 3 3 | 1 1 | 97 | | -0.056535 |
|
||
| 3 3 | 2 1 | 98 | | 0.023161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.394319 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.208630 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.394319 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.727859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.018942
|
||
|
||
Printed all double excitations greater than 0.199101
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.522611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3542247079 9.6389446223
|
||
2 0.3708365784 10.0909766137
|
||
3 0.4935802071 13.4310006530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.894444554065842
|
||
@@ 1 2 -108.877832683534365
|
||
@@ 1 3 -108.755089054858360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4055 %
|
||
|
||
Double Excitation Contribution (+/-): 63.2769 % / 32.3176 %
|
||
|
||
||T1||/||T2|| : 0.2147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.194664 |
|
||
| 5 5 | 2 2 | 141 | | 0.065532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.236452 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.301603 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.236452 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.301603 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.699499 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.207875 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.207875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.041979
|
||
|
||
|
||
Printed all double excitations greater than 0.195545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4101 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6669 % / 88.9230 %
|
||
|
||
||T1||/||T2|| : 0.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.051020 |
|
||
| 5 5 | 1 2 | 140 | | -0.182032 |
|
||
| 5 5 | 2 2 | 141 | | 0.050322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.216865 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.610788 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.210811 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.610788 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.210811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.042001
|
||
|
||
|
||
Printed all double excitations greater than 0.195540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6308 % / 2.1353 %
|
||
|
||
||T1||/||T2|| : 5.9289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.949201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.050468 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.050468 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.043629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.197215
|
||
|
||
|
||
Printed all double excitations greater than 0.033263
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355834 9.682725
|
||
2 0.372168 10.127195
|
||
3 0.494402 13.453367
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.494402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355791 9.681564
|
||
2 0.372131 10.126195
|
||
3 0.494384 13.452861
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.754285690216889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4826 %
|
||
|
||
Double Excitation Contribution (+/-): 63.0599 % / 32.4575 %
|
||
|
||
||T1||/||T2|| : 0.2166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.196178 |
|
||
| 5 5 | 2 2 | 141 | | 0.065986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.235978 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.301116 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.235978 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.301116 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.698349 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.209955 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.209955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.042344
|
||
|
||
|
||
Printed all double excitations greater than 0.195466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4015 %
|
||
|
||
Double Excitation Contribution (+/-): 6.7488 % / 88.8496 %
|
||
|
||
||T1||/||T2|| : 0.2146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.051329 |
|
||
| 5 5 | 1 2 | 140 | | -0.182011 |
|
||
| 5 5 | 2 2 | 141 | | 0.050365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.218361 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.610336 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.210963 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.610336 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.210963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.041960
|
||
|
||
|
||
Printed all double excitations greater than 0.195549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6251 % / 2.1235 %
|
||
|
||
||T1||/||T2|| : 5.9483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.948809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.050173 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.050173 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.043460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.197232
|
||
|
||
|
||
Printed all double excitations greater than 0.033158
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362082 9.852764
|
||
2 0.377379 10.269011
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361828 9.845830
|
||
2 0.377164 10.263162
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361838 9.846100
|
||
2 0.377173 10.263398
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.871496308432256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8062 %
|
||
|
||
Double Excitation Contribution (+/-): 62.1429 % / 33.0508 %
|
||
|
||
||T1||/||T2|| : 0.2247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.202193 |
|
||
| 5 5 | 2 2 | 141 | | 0.067819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.233877 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.298982 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.233877 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.298982 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.693536 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.218603 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.218603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.043846
|
||
|
||
|
||
Printed all double excitations greater than 0.195135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3780 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0797 % / 88.5423 %
|
||
|
||
||T1||/||T2|| : 0.2140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.052572 |
|
||
| 5 5 | 1 2 | 140 | | -0.182078 |
|
||
| 5 5 | 2 2 | 141 | | 0.050558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.224379 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.608522 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.211463 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.608522 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.211463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.041847
|
||
|
||
|
||
Printed all double excitations greater than 0.195573
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362580 9.866292
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362546 9.865379
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.886123233457667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8362 %
|
||
|
||
Double Excitation Contribution (+/-): 62.1112 % / 33.0526 %
|
||
|
||
||T1||/||T2|| : 0.2254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.202676 |
|
||
| 5 5 | 2 2 | 141 | | 0.067971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.233806 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.298909 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.233806 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.298909 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.693369 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.218699 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.218699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.043983
|
||
|
||
|
||
Printed all double excitations greater than 0.195104
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2669435800 7.2639043181
|
||
2 0.3637982539 9.8994540608
|
||
3 0.4297993491 11.6954352223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.981725681913673
|
||
@@ 2 2 -108.884871008061808
|
||
@@ 2 3 -108.818869912797837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7874 %
|
||
|
||
Double Excitation Contribution : 92.2126 %
|
||
|
||
||T1||/||T2|| : 0.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.072872 |
|
||
| 6 5 | 1 2 | 97 | | 0.260384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.700252 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218958 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.568806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.055812
|
||
|
||
Printed all double excitations greater than 0.192055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4597 %
|
||
|
||
Double Excitation Contribution : 98.5403 %
|
||
|
||
||T1||/||T2|| : 0.1217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.031496 |
|
||
| 2 1 | 1 3 | 31 | | 0.043997 |
|
||
| 6 5 | 1 2 | 97 | | -0.101670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.423566 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822837 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.232837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.024163
|
||
|
||
Printed all double excitations greater than 0.198535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2347 %
|
||
|
||
Double Excitation Contribution : 83.7653 %
|
||
|
||
||T1||/||T2|| : 0.4402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.096341 |
|
||
| 6 5 | 1 2 | 97 | | 0.380897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.649206 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.486252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9013
|
||
|
||
Printed all single excitations greater than 0.080585
|
||
|
||
Printed all double excitations greater than 0.183047
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.429799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269927 7.345085
|
||
2 0.366705 9.978557
|
||
3 0.431687 11.746794
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269830 7.342447
|
||
2 0.366610 9.975978
|
||
3 0.431627 11.745156
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.817042697972155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0132 %
|
||
|
||
Double Excitation Contribution : 91.9868 %
|
||
|
||
||T1||/||T2|| : 0.2951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.074145 |
|
||
| 6 5 | 1 2 | 97 | | 0.264181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.699805 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218183 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.567817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.056615
|
||
|
||
Printed all double excitations greater than 0.191819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5363 %
|
||
|
||
Double Excitation Contribution : 98.4637 %
|
||
|
||
||T1||/||T2|| : 0.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.032613 |
|
||
| 2 1 | 1 3 | 31 | | 0.044705 |
|
||
| 6 5 | 1 2 | 97 | | -0.104622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.421048 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822882 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.234697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.024790
|
||
|
||
Printed all double excitations greater than 0.198458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9189 %
|
||
|
||
Double Excitation Contribution : 83.0811 %
|
||
|
||
||T1||/||T2|| : 0.4513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.096284 |
|
||
| 6 5 | 1 2 | 97 | | 0.389567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.645889 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.482838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9007
|
||
|
||
Printed all single excitations greater than 0.082265
|
||
|
||
Printed all double excitations greater than 0.182298
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273073 7.430707
|
||
2 0.369788 10.062454
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272922 7.426583
|
||
2 0.369638 10.058367
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272930 7.426791
|
||
2 0.369645 10.058559
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.879024000289803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2584 %
|
||
|
||
Double Excitation Contribution : 91.7416 %
|
||
|
||
||T1||/||T2|| : 0.3000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.075461 |
|
||
| 6 5 | 1 2 | 97 | | 0.268252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.699337 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.217386 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.566691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.057475
|
||
|
||
Printed all double excitations greater than 0.191564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6206 %
|
||
|
||
Double Excitation Contribution : 98.3794 %
|
||
|
||
||T1||/||T2|| : 0.1283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.033949 |
|
||
| 2 1 | 1 3 | 31 | | 0.045370 |
|
||
| 6 5 | 1 2 | 97 | | -0.107776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.418355 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822907 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.236723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.025461
|
||
|
||
Printed all double excitations greater than 0.198373
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.272930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277396 7.548322
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277201 7.543023
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277210 7.543267
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.971459310072348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6053 %
|
||
|
||
Double Excitation Contribution : 91.3947 %
|
||
|
||
||T1||/||T2|| : 0.3068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.077239 |
|
||
| 6 5 | 1 2 | 97 | | 0.273920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.698707 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.216317 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.058670
|
||
|
||
Printed all double excitations greater than 0.191201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2366003747 6.4382237003
|
||
2 0.2791961832 7.5973146112
|
||
3 0.3427768738 9.3274332126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.012068887223009
|
||
@@ 2 2 -108.969473078720100
|
||
@@ 2 3 -108.905892388077675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4986 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5387 % / 91.9627 %
|
||
|
||
||T1||/||T2|| : 0.1601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.109190 |
|
||
| 2 1 | 2 3 | 32 | | 0.047159 |
|
||
| 2 1 | 3 3 | 33 | | 0.039369 |
|
||
| 6 5 | 1 2 | 97 | | -0.089036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.628859 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223343 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.031614
|
||
|
||
|
||
Printed all double excitations greater than 0.197486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.6293 %
|
||
|
||
Double Excitation Contribution (+/-): 31.6433 % / 50.7275 %
|
||
|
||
||T1||/||T2|| : 0.4626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.411840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.192048 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.549216 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.563110 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.349302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.083974
|
||
|
||
|
||
Printed all double excitations greater than 0.181517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7614 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0162 % / 94.2224 %
|
||
|
||
||T1||/||T2|| : 0.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.074056 |
|
||
| 2 1 | 1 3 | 31 | | 0.078957 |
|
||
| 6 5 | 1 2 | 97 | | -0.179900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.420613 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.799286 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.223421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.043641
|
||
|
||
|
||
Printed all double excitations greater than 0.195181
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239992 6.530508
|
||
2 0.283061 7.702470
|
||
3 0.346131 9.418708
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239829 6.526083
|
||
2 0.282878 7.697501
|
||
3 0.345971 9.414356
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239837 6.526294
|
||
2 0.282885 7.697703
|
||
3 0.345978 9.414546
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.902691054770202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4683 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5509 % / 91.9808 %
|
||
|
||
||T1||/||T2|| : 0.1591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.110933 |
|
||
| 2 1 | 2 3 | 32 | | 0.047305 |
|
||
| 2 1 | 3 3 | 33 | | 0.039610 |
|
||
| 6 5 | 1 2 | 97 | | -0.084738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.628971 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223639 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.031422
|
||
|
||
|
||
Printed all double excitations greater than 0.197516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4200 %
|
||
|
||
Double Excitation Contribution (+/-): 31.2733 % / 50.3067 %
|
||
|
||
||T1||/||T2|| : 0.4752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.420943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193122 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.545962 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.560767 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.346744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.085837
|
||
|
||
|
||
Printed all double excitations greater than 0.180643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5878 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1093 % / 93.3029 %
|
||
|
||
||T1||/||T2|| : 0.2433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.077095 |
|
||
| 2 1 | 1 3 | 31 | | 0.080084 |
|
||
| 6 5 | 1 2 | 97 | | -0.199572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.418814 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.795377 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.219711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.047277
|
||
|
||
|
||
Printed all double excitations greater than 0.194332
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.282885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242800 6.606934
|
||
2 0.286241 7.789011
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242647 6.602757
|
||
2 0.286075 7.784497
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242654 6.602963
|
||
2 0.286082 7.784690
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.962587141999009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4460 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5596 % / 91.9944 %
|
||
|
||
||T1||/||T2|| : 0.1583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.112409 |
|
||
| 2 1 | 2 3 | 32 | | 0.047442 |
|
||
| 2 1 | 3 3 | 33 | | 0.039819 |
|
||
| 6 5 | 1 2 | 97 | | -0.081067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.629074 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223852 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.031280
|
||
|
||
|
||
Printed all double excitations greater than 0.197539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1603 %
|
||
|
||
Double Excitation Contribution (+/-): 30.9243 % / 49.9154 %
|
||
|
||
||T1||/||T2|| : 0.4868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.429293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193905 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.542872 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.558566 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.344442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.087545
|
||
|
||
|
||
Printed all double excitations greater than 0.179822
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244603 6.655996
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244517 6.653657
|
||
|
||
Converged root to diff. 0.000086 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.004151863663637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4349 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5633 % / 92.0018 %
|
||
|
||
||T1||/||T2|| : 0.1580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.113386 |
|
||
| 2 1 | 2 3 | 32 | | 0.047543 |
|
||
| 2 1 | 3 3 | 33 | | 0.039958 |
|
||
| 6 5 | 1 2 | 97 | | -0.078753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.629119 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223948 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.031209
|
||
|
||
|
||
Printed all double excitations greater than 0.197550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2669435800 7.2639043181
|
||
2 0.3637982539 9.8994540608
|
||
3 0.4297993491 11.6954352223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.981725681913687
|
||
@@ 3 2 -108.884871008061779
|
||
@@ 3 3 -108.818869912797837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7874 %
|
||
|
||
Double Excitation Contribution : 92.2126 %
|
||
|
||
||T1||/||T2|| : 0.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.072872 |
|
||
| 7 5 | 1 2 | 97 | | 0.260384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218958 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.700252 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.568806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.055812
|
||
|
||
Printed all double excitations greater than 0.192055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4597 %
|
||
|
||
Double Excitation Contribution : 98.5403 %
|
||
|
||
||T1||/||T2|| : 0.1217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.031496 |
|
||
| 3 1 | 1 3 | 31 | | 0.043997 |
|
||
| 7 5 | 1 2 | 97 | | -0.101670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.423566 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.232837 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.024163
|
||
|
||
Printed all double excitations greater than 0.198535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.2347 %
|
||
|
||
Double Excitation Contribution : 83.7653 %
|
||
|
||
||T1||/||T2|| : 0.4402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.096341 |
|
||
| 7 5 | 1 2 | 97 | | 0.380897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.649206 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.486252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9013
|
||
|
||
Printed all single excitations greater than 0.080585
|
||
|
||
Printed all double excitations greater than 0.183047
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.429799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269927 7.345085
|
||
2 0.366705 9.978557
|
||
3 0.431687 11.746794
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.269830 7.342447
|
||
2 0.366610 9.975978
|
||
3 0.431627 11.745156
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.817042697972155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0132 %
|
||
|
||
Double Excitation Contribution : 91.9868 %
|
||
|
||
||T1||/||T2|| : 0.2951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.074145 |
|
||
| 7 5 | 1 2 | 97 | | 0.264181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218183 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.699805 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.567817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.056615
|
||
|
||
Printed all double excitations greater than 0.191819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5363 %
|
||
|
||
Double Excitation Contribution : 98.4637 %
|
||
|
||
||T1||/||T2|| : 0.1249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.032613 |
|
||
| 3 1 | 1 3 | 31 | | 0.044705 |
|
||
| 7 5 | 1 2 | 97 | | -0.104622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.421048 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.234697 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.024790
|
||
|
||
Printed all double excitations greater than 0.198458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9189 %
|
||
|
||
Double Excitation Contribution : 83.0811 %
|
||
|
||
||T1||/||T2|| : 0.4513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.096284 |
|
||
| 7 5 | 1 2 | 97 | | 0.389567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.645889 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.482838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9007
|
||
|
||
Printed all single excitations greater than 0.082265
|
||
|
||
Printed all double excitations greater than 0.182298
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273073 7.430707
|
||
2 0.369788 10.062454
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272922 7.426583
|
||
2 0.369638 10.058367
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.272930 7.426791
|
||
2 0.369645 10.058559
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.879024000289789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2584 %
|
||
|
||
Double Excitation Contribution : 91.7416 %
|
||
|
||
||T1||/||T2|| : 0.3000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.075461 |
|
||
| 7 5 | 1 2 | 97 | | 0.268252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.217386 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.699337 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.566691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.057475
|
||
|
||
Printed all double excitations greater than 0.191564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6206 %
|
||
|
||
Double Excitation Contribution : 98.3794 %
|
||
|
||
||T1||/||T2|| : 0.1283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.033949 |
|
||
| 3 1 | 1 3 | 31 | | 0.045370 |
|
||
| 7 5 | 1 2 | 97 | | -0.107776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.418355 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.236723 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.025461
|
||
|
||
Printed all double excitations greater than 0.198373
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.272930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277396 7.548322
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277201 7.543023
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277210 7.543267
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.971459310072348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6053 %
|
||
|
||
Double Excitation Contribution : 91.3947 %
|
||
|
||
||T1||/||T2|| : 0.3068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.077239 |
|
||
| 7 5 | 1 2 | 97 | | 0.273920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.216317 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.698707 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.058670
|
||
|
||
Printed all double excitations greater than 0.191201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2366003747 6.4382237003
|
||
2 0.2791961832 7.5973146112
|
||
3 0.3427768738 9.3274332126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.012068887223023
|
||
@@ 3 2 -108.969473078720100
|
||
@@ 3 3 -108.905892388077660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4986 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5387 % / 91.9627 %
|
||
|
||
||T1||/||T2|| : 0.1601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.109190 |
|
||
| 3 1 | 2 3 | 32 | | 0.047159 |
|
||
| 3 1 | 3 3 | 33 | | 0.039369 |
|
||
| 7 5 | 1 2 | 97 | | -0.089036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.628859 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223343 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
|
||
Printed all single excitations greater than 0.031614
|
||
|
||
|
||
Printed all double excitations greater than 0.197486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.6293 %
|
||
|
||
Double Excitation Contribution (+/-): 31.6433 % / 50.7275 %
|
||
|
||
||T1||/||T2|| : 0.4626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.411840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.563110 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.192048 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.549216 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.349302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.083974
|
||
|
||
|
||
Printed all double excitations greater than 0.181517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7614 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0162 % / 94.2224 %
|
||
|
||
||T1||/||T2|| : 0.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.074056 |
|
||
| 3 1 | 1 3 | 31 | | 0.078957 |
|
||
| 7 5 | 1 2 | 97 | | -0.179900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.420613 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.223421 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.799286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.043641
|
||
|
||
|
||
Printed all double excitations greater than 0.195181
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239992 6.530508
|
||
2 0.283061 7.702470
|
||
3 0.346131 9.418708
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239829 6.526083
|
||
2 0.282878 7.697501
|
||
3 0.345971 9.414356
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.239837 6.526294
|
||
2 0.282885 7.697703
|
||
3 0.345978 9.414546
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.902691054770187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4683 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5509 % / 91.9808 %
|
||
|
||
||T1||/||T2|| : 0.1591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.110933 |
|
||
| 3 1 | 2 3 | 32 | | 0.047305 |
|
||
| 3 1 | 3 3 | 33 | | 0.039610 |
|
||
| 7 5 | 1 2 | 97 | | -0.084738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.628971 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223639 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.031422
|
||
|
||
|
||
Printed all double excitations greater than 0.197516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4200 %
|
||
|
||
Double Excitation Contribution (+/-): 31.2733 % / 50.3067 %
|
||
|
||
||T1||/||T2|| : 0.4752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.420943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.560767 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.193122 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.545962 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.346744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.085837
|
||
|
||
|
||
Printed all double excitations greater than 0.180643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5878 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1093 % / 93.3029 %
|
||
|
||
||T1||/||T2|| : 0.2433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.077095 |
|
||
| 3 1 | 1 3 | 31 | | 0.080084 |
|
||
| 7 5 | 1 2 | 97 | | -0.199572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.418814 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.219711 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.795377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.047277
|
||
|
||
|
||
Printed all double excitations greater than 0.194332
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.282885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242800 6.606934
|
||
2 0.286241 7.789011
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242647 6.602757
|
||
2 0.286075 7.784497
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242654 6.602963
|
||
2 0.286082 7.784690
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.962587141999023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4460 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5596 % / 91.9944 %
|
||
|
||
||T1||/||T2|| : 0.1583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.112409 |
|
||
| 3 1 | 2 3 | 32 | | 0.047442 |
|
||
| 3 1 | 3 3 | 33 | | 0.039819 |
|
||
| 7 5 | 1 2 | 97 | | -0.081067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.629074 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223852 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.031280
|
||
|
||
|
||
Printed all double excitations greater than 0.197539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1603 %
|
||
|
||
Double Excitation Contribution (+/-): 30.9243 % / 49.9154 %
|
||
|
||
||T1||/||T2|| : 0.4868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.429293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.558566 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.193905 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.542872 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.344442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.087545
|
||
|
||
|
||
Printed all double excitations greater than 0.179822
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244603 6.655996
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244517 6.653657
|
||
|
||
Converged root to diff. 0.000086 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.004151863663637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4349 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5633 % / 92.0018 %
|
||
|
||
||T1||/||T2|| : 0.1580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.113386 |
|
||
| 3 1 | 2 3 | 32 | | 0.047543 |
|
||
| 3 1 | 3 3 | 33 | | 0.039958 |
|
||
| 7 5 | 1 2 | 97 | | -0.078753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.629119 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223948 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.031209
|
||
|
||
|
||
Printed all double excitations greater than 0.197550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2591799376 7.0526448608
|
||
2 0.3142301473 8.5506372686
|
||
3 0.3256234349 8.8606643941
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.989489324354977
|
||
@@ 4 2 -108.934439114625874
|
||
@@ 4 3 -108.923045827054594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0270 %
|
||
|
||
Double Excitation Contribution : 99.9730 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011051 |
|
||
| 2 3 | 11 1 | 50 | | -0.003540 |
|
||
| 3 2 | 5 1 | 29 | | -0.011051 |
|
||
| 3 2 | 11 1 | 35 | | 0.003540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490414 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490403 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490404 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.003287
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7568 %
|
||
|
||
Double Excitation Contribution : 99.2432 %
|
||
|
||
||T1||/||T2|| : 0.0873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.053091 |
|
||
| 2 3 | 2 1 | 41 | | -0.022281 |
|
||
| 2 3 | 3 1 | 42 | | -0.017611 |
|
||
| 3 2 | 1 1 | 25 | | 0.053091 |
|
||
| 3 2 | 2 1 | 26 | | -0.022281 |
|
||
| 3 2 | 3 1 | 27 | | -0.017611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.285280 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.646883 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.646884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.017398
|
||
|
||
Printed all double excitations greater than 0.199242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4185 %
|
||
|
||
Double Excitation Contribution : 98.5815 %
|
||
|
||
||T1||/||T2|| : 0.1200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.075502 |
|
||
| 2 3 | 2 1 | 41 | | 0.028453 |
|
||
| 3 2 | 1 1 | 25 | | -0.075502 |
|
||
| 3 2 | 2 1 | 26 | | 0.028453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.668719 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.668719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.023820
|
||
|
||
Printed all double excitations greater than 0.198576
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.325623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262998 7.156538
|
||
2 0.319270 8.687776
|
||
3 0.329642 8.970029
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.329642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262866 7.152959
|
||
2 0.319097 8.683080
|
||
3 0.329506 8.966318
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.329506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262871 7.153081
|
||
2 0.319103 8.683237
|
||
3 0.329511 8.966445
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.919158451804279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0271 %
|
||
|
||
Double Excitation Contribution : 99.9729 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011073 |
|
||
| 2 3 | 11 1 | 50 | | -0.003542 |
|
||
| 3 2 | 5 1 | 29 | | -0.011073 |
|
||
| 3 2 | 11 1 | 35 | | 0.003542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490380 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490378 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490378 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.003294
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8819 %
|
||
|
||
Double Excitation Contribution : 99.1181 %
|
||
|
||
||T1||/||T2|| : 0.0943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.057837 |
|
||
| 2 3 | 2 1 | 41 | | -0.023599 |
|
||
| 3 2 | 1 1 | 25 | | 0.057837 |
|
||
| 3 2 | 2 1 | 26 | | -0.023599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.278506 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.647207 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.647207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.018782
|
||
|
||
Printed all double excitations greater than 0.199116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4479 %
|
||
|
||
Double Excitation Contribution : 98.5521 %
|
||
|
||
||T1||/||T2|| : 0.1212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.076534 |
|
||
| 2 3 | 2 1 | 41 | | 0.028387 |
|
||
| 3 2 | 1 1 | 25 | | -0.076534 |
|
||
| 3 2 | 2 1 | 26 | | 0.028387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.668063 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.668063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.024066
|
||
|
||
Printed all double excitations greater than 0.198547
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263209 7.162290
|
||
2 0.319543 8.695210
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263195 7.161901
|
||
2 0.319525 8.694708
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.929144608802901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0271 %
|
||
|
||
Double Excitation Contribution : 99.9729 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011070 |
|
||
| 2 3 | 11 1 | 50 | | -0.003542 |
|
||
| 3 2 | 5 1 | 29 | | -0.011070 |
|
||
| 3 2 | 11 1 | 35 | | 0.003542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490377 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490376 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490376 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.003293
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8911 %
|
||
|
||
Double Excitation Contribution : 99.1089 %
|
||
|
||
||T1||/||T2|| : 0.0948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.058171 |
|
||
| 2 3 | 2 1 | 41 | | -0.023695 |
|
||
| 3 2 | 1 1 | 25 | | 0.058171 |
|
||
| 3 2 | 2 1 | 26 | | -0.023695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.277768 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.647303 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.647303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.018879
|
||
|
||
Printed all double excitations greater than 0.199107
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264982 7.210521
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264926 7.209002
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.983743292622520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0272 %
|
||
|
||
Double Excitation Contribution : 99.9728 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011083 |
|
||
| 2 3 | 11 1 | 50 | | -0.003543 |
|
||
| 3 2 | 5 1 | 29 | | -0.011083 |
|
||
| 3 2 | 11 1 | 35 | | 0.003543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490363 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490361 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490361 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.003296
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1912153392 5.2032340624
|
||
2 0.2431778232 6.6172051774
|
||
3 0.3425559823 9.3214224485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.057453922704269
|
||
@@ 4 2 -109.005491438764224
|
||
@@ 4 3 -108.906113279599822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0650 % / 99.6738 %
|
||
|
||
||T1||/||T2|| : 0.0512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.031446 |
|
||
| 2 3 | 5 1 | 44 | | 0.010831 |
|
||
| 3 2 | 1 1 | 25 | | -0.031446 |
|
||
| 3 2 | 5 1 | 29 | | 0.010831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481876 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487888 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481876 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.010223
|
||
|
||
|
||
Printed all double excitations greater than 0.199739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2058 % / 99.0107 %
|
||
|
||
||T1||/||T2|| : 0.0889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.058137 |
|
||
| 3 2 | 1 1 | 25 | | 0.058137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.461924 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.500787 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.461924 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.500787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.017704
|
||
|
||
|
||
Printed all double excitations greater than 0.199215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6663 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5388 % / 86.7949 %
|
||
|
||
||T1||/||T2|| : 0.1951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.118553 |
|
||
| 2 3 | 2 1 | 41 | | -0.051097 |
|
||
| 3 2 | 1 1 | 25 | | -0.118553 |
|
||
| 3 2 | 2 1 | 26 | | 0.051097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.425788 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.421147 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.339656 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.421147 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.339656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8945
|
||
|
||
|
||
Printed all single excitations greater than 0.038295
|
||
|
||
|
||
Printed all double excitations greater than 0.196299
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194035 5.279961
|
||
2 0.246434 6.705808
|
||
3 0.345896 9.412322
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193916 5.276714
|
||
2 0.246298 6.702097
|
||
3 0.345758 9.408541
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.193921 5.276849
|
||
2 0.246303 6.702251
|
||
3 0.345763 9.408685
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.902906430783005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0648 % / 99.6749 %
|
||
|
||
||T1||/||T2|| : 0.0511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.031354 |
|
||
| 2 3 | 5 1 | 44 | | 0.010840 |
|
||
| 3 2 | 1 1 | 25 | | -0.031354 |
|
||
| 3 2 | 5 1 | 29 | | 0.010840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482004 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487735 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482004 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.010202
|
||
|
||
|
||
Printed all double excitations greater than 0.199740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2007 % / 99.0142 %
|
||
|
||
||T1||/||T2|| : 0.0890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.058159 |
|
||
| 3 2 | 1 1 | 25 | | 0.058159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.463449 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.499711 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.463449 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.499711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.017721
|
||
|
||
|
||
Printed all double excitations greater than 0.199213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9494 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5699 % / 86.4807 %
|
||
|
||
||T1||/||T2|| : 0.2028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.123671 |
|
||
| 2 3 | 2 1 | 41 | | -0.052178 |
|
||
| 3 2 | 1 1 | 25 | | -0.123671 |
|
||
| 3 2 | 2 1 | 26 | | 0.052178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.416643 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.420259 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.343957 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.420259 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.343957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8941
|
||
|
||
|
||
Printed all single excitations greater than 0.039746
|
||
|
||
|
||
Printed all double excitations greater than 0.196011
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.246303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197328 5.369562
|
||
2 0.250205 6.808425
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197198 5.366036
|
||
2 0.250058 6.804415
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197203 5.366169
|
||
2 0.250063 6.804565
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.998606082257638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0646 % / 99.6758 %
|
||
|
||
||T1||/||T2|| : 0.0510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.031288 |
|
||
| 2 3 | 5 1 | 44 | | 0.010861 |
|
||
| 3 2 | 1 1 | 25 | | -0.031288 |
|
||
| 3 2 | 5 1 | 29 | | 0.010861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482266 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487448 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482266 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.010190
|
||
|
||
|
||
Printed all double excitations greater than 0.199740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 99.0170 %
|
||
|
||
||T1||/||T2|| : 0.0891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.058232 |
|
||
| 3 2 | 1 1 | 25 | | 0.058232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.465240 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.498417 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.465240 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.498417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.017755
|
||
|
||
|
||
Printed all double excitations greater than 0.199210
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.197203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198919 5.412870
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.198919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198864 5.411374
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.049804915471739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0646 % / 99.6760 %
|
||
|
||
||T1||/||T2|| : 0.0510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.031260 |
|
||
| 2 3 | 5 1 | 44 | | 0.010871 |
|
||
| 3 2 | 1 1 | 25 | | -0.031260 |
|
||
| 3 2 | 5 1 | 29 | | 0.010871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482319 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487380 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482319 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.010185
|
||
|
||
|
||
Printed all double excitations greater than 0.199740
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.535411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1299965233 3.5373853411
|
||
2 0.1404767335 3.8225663683
|
||
3 0.4173771817 11.3574108512
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.118672738639731
|
||
@@ 5 2 -109.108192528408395
|
||
@@ 5 3 -108.831292080244793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2617 %
|
||
|
||
Double Excitation Contribution : 3.7383 %
|
||
|
||
||T1||/||T2|| : 5.0745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.691184 |
|
||
| 7 3 | 1 1 | 101 | | 0.691184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.039034 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.071056 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.039034 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.071056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196226
|
||
|
||
Printed all double excitations greater than 0.038669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6398 %
|
||
|
||
Double Excitation Contribution : 3.3602 %
|
||
|
||
||T1||/||T2|| : 5.3628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.285318 |
|
||
| 6 2 | 1 1 | 85 | | -0.649672 |
|
||
| 7 3 | 1 1 | 101 | | -0.649672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060572 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.196611
|
||
|
||
Printed all double excitations greater than 0.036662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4409 %
|
||
|
||
Double Excitation Contribution : 7.5591 %
|
||
|
||
||T1||/||T2|| : 3.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.895488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.089405 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.069586 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.067811 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.067811 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.069824 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.069824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9131
|
||
|
||
Printed all single excitations greater than 0.192292
|
||
|
||
Printed all double excitations greater than 0.054988
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139222 3.788415
|
||
2 0.169087 4.601087
|
||
3 0.428109 11.649448
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138466 3.767859
|
||
2 0.166874 4.540859
|
||
3 0.427198 11.624637
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138528 3.769545
|
||
2 0.167065 4.546065
|
||
3 0.427275 11.626748
|
||
|
||
Converged root to diff. -0.000078 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.821394106905331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1651 %
|
||
|
||
Double Excitation Contribution : 3.8349 %
|
||
|
||
||T1||/||T2|| : 5.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.690624 |
|
||
| 7 3 | 1 1 | 101 | | 0.690624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.070708 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.070708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.196128
|
||
|
||
Printed all double excitations greater than 0.039166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5531 %
|
||
|
||
Double Excitation Contribution : 3.4469 %
|
||
|
||
||T1||/||T2|| : 5.2926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.334049 |
|
||
| 6 2 | 1 1 | 85 | | -0.635806 |
|
||
| 7 3 | 1 1 | 101 | | -0.635806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060573 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.196523
|
||
|
||
Printed all double excitations greater than 0.037132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4594 %
|
||
|
||
Double Excitation Contribution : 7.5406 %
|
||
|
||
||T1||/||T2|| : 3.5016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.882358 |
|
||
| 6 2 | 1 1 | 85 | | 0.193855 |
|
||
| 7 3 | 1 1 | 101 | | 0.193855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.089168 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.069459 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.068762 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.068762 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070997 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.192312
|
||
|
||
Printed all double excitations greater than 0.054920
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153453 4.175671
|
||
2 0.206671 5.623811
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151555 4.124024
|
||
2 0.202103 5.499490
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151780 4.130144
|
||
2 0.202650 5.514374
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151754 4.129446
|
||
2 0.202593 5.512824
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.046076706880285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0012 %
|
||
|
||
Double Excitation Contribution : 3.9988 %
|
||
|
||
||T1||/||T2|| : 4.8997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.689671 |
|
||
| 7 3 | 1 1 | 101 | | 0.689671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.069980 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.069980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195960
|
||
|
||
Printed all double excitations greater than 0.039994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3317 %
|
||
|
||
Double Excitation Contribution : 3.6683 %
|
||
|
||
||T1||/||T2|| : 5.1245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.410130 |
|
||
| 5 1 | 2 3 | 58 | | -0.201392 |
|
||
| 6 2 | 1 1 | 85 | | -0.609436 |
|
||
| 7 3 | 1 1 | 101 | | -0.609436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.038310 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.038310 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059673 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196297
|
||
|
||
Printed all double excitations greater than 0.038306
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154158 4.194866
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154050 4.191921
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154055 4.192050
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.094614252286064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9721 %
|
||
|
||
Double Excitation Contribution : 4.0279 %
|
||
|
||
||T1||/||T2|| : 4.8813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.689499 |
|
||
| 7 3 | 1 1 | 101 | | 0.689499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.069830 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.069830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195931
|
||
|
||
Printed all double excitations greater than 0.040139
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.283540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0383410899 1.0433141289
|
||
2 0.0887716198 2.4155986528
|
||
3 0.2742996059 7.4640719653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.210328172004580
|
||
@@ 5 2 -109.159897642146149
|
||
@@ 5 3 -108.974369656007582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1554 % / 0.5060 %
|
||
|
||
||T1||/||T2|| : 12.2560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.693218 |
|
||
| 7 3 | 1 1 | 101 | | 0.693218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004305 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003333 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006115 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005660 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004362 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004217 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006308 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003784 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006115 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006308 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005660 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004362 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004217 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003784 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004305 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003333 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004324 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009096 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003283 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004047 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004748 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004019 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003606 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004989 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010850 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003455 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004748 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004019 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003606 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004989 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003455 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004241 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004050 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009096 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005325 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003283 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003272 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004047 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010850 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004324 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006874 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005110 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011458 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005885 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003972 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006823 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011458 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006823 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004219 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004079 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003414 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007595 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004089 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003572 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003589 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014706 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003764 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004501 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004264 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004308 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006339 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003582 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003880 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011572 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006319 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003859 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006962 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003616 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003515 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003527 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011572 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006319 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003859 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004033 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011458 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006823 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011458 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005885 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003972 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006823 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004219 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004079 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003414 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007595 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004089 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003572 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003589 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011572 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006319 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003859 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004308 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006339 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003582 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004501 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004264 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003880 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006962 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003616 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003515 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003527 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003859 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014706 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003764 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011572 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006319 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004033 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005325 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003272 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006874 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005110 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004241 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1064 % / 0.5559 %
|
||
|
||
||T1||/||T2|| : 12.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.698678 |
|
||
| 7 3 | 1 1 | 101 | | -0.698678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003819 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005587 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005777 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003959 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004274 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005677 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003526 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005587 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005677 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005777 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003959 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004274 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003526 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003819 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003753 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008656 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005812 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004951 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003335 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009725 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006568 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003643 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003737 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004496 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005255 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004987 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009351 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003573 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004951 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003335 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003643 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004496 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003573 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003737 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005255 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004987 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005585 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003735 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008656 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003401 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005812 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009351 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003753 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009725 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006568 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003436 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011383 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003952 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006772 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003330 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003507 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003759 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006875 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004060 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003280 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003323 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003439 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005469 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014109 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003550 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003763 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005570 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004095 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003611 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003458 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011343 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006211 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003838 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003527 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003878 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003436 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011383 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003952 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006772 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003330 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003507 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003759 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006875 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004060 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003280 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003323 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003439 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003527 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005570 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004095 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003763 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003458 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003838 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005469 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014109 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003550 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003611 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011343 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006211 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003878 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005618 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005708 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003734 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008297 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005697 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005339 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006246 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003636 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005618 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005708 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003734 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005585 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008297 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003735 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003401 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005697 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005339 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006246 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1797 % / 0.9866 %
|
||
|
||
||T1||/||T2|| : 9.2055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.925282 |
|
||
| 5 1 | 2 3 | 58 | | -0.320287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030424 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021599
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038427 1.045640
|
||
2 0.089111 2.424839
|
||
3 0.274468 7.468661
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038425 1.045603
|
||
2 0.089105 2.424674
|
||
3 0.274465 7.468584
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.974203839970798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 12.2579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.693198 |
|
||
| 7 3 | 1 1 | 101 | | 0.693198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004307 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003334 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006120 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005661 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004365 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004218 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006313 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003787 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006120 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006313 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005661 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004365 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004218 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003787 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004307 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003334 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004320 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009086 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004043 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004738 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004016 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003604 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004989 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010842 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003454 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004738 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004016 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003604 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004989 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003454 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004238 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004047 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009086 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005327 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003271 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004043 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010842 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004320 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006869 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005106 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011456 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005885 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003973 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006822 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011456 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006822 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004221 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004078 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003412 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007595 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004088 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003570 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003589 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014705 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003765 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004502 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004265 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004310 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006339 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003581 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003879 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011571 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006319 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003859 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006960 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003615 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003514 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003527 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011571 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006319 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003859 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004033 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011456 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006822 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011456 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005885 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003973 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006822 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004221 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004078 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003412 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007595 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004088 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003570 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003589 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011571 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006319 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003859 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004310 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006339 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003581 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004502 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004265 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003879 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006960 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003615 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003514 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003527 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003859 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014705 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003765 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011571 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006319 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004033 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005327 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003271 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006869 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005106 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004238 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1063 % / 0.5563 %
|
||
|
||
||T1||/||T2|| : 12.2439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.698666 |
|
||
| 7 3 | 1 1 | 101 | | -0.698666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003822 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005597 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005782 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003964 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004277 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005685 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003532 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005597 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005685 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005782 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003964 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004277 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003532 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003822 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003748 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007964 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008697 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005843 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004937 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003329 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009724 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006567 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003642 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003737 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004496 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005253 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004986 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009344 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003572 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004937 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003329 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003642 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004496 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003572 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003737 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005253 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004986 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005576 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007964 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003733 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008697 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003395 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005843 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009344 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003748 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009724 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006567 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003437 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011382 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003953 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006772 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003331 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003506 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003760 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006875 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004060 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003280 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003323 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003440 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005450 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014102 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003549 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003767 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005576 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004096 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003602 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003459 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011344 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006212 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003838 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003528 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003879 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003437 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011382 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003953 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006772 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003331 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003506 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003760 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006875 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004060 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003280 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003323 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003440 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003528 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005576 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004096 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003767 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003459 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003838 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005450 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014102 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003549 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003602 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011344 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006212 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003879 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005619 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005708 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003734 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008292 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005697 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005340 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006246 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003636 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005619 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005708 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003734 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005576 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008292 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003733 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003395 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005697 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005340 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006246 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1797 % / 0.9864 %
|
||
|
||
||T1||/||T2|| : 9.2067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.925250 |
|
||
| 5 1 | 2 3 | 58 | | -0.320348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030426 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021596
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.089105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.039962 1.087419
|
||
2 0.095083 2.587350
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.095083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.039923 1.086357
|
||
2 0.094920 2.582917
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.094920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.039924 1.086386
|
||
2 0.094925 2.583039
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.153744329149106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.5020 %
|
||
|
||
||T1||/||T2|| : 12.3044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692817 |
|
||
| 7 3 | 1 1 | 101 | | 0.692817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004354 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003364 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006201 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005691 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004394 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004234 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006360 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003827 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006201 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006360 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005691 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004394 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004234 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003827 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004354 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003364 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004268 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008976 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003250 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003987 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004462 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003902 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003587 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004995 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010745 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003422 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004462 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003902 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003587 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004995 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003422 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004192 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004016 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008976 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005364 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003250 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003302 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003987 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010745 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004268 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006764 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005048 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011408 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005865 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003965 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006813 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011408 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006813 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004237 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004053 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003372 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003596 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007596 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004053 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003521 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003591 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014541 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003732 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004486 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004250 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004305 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006328 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003582 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003873 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011528 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006310 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003855 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006931 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003605 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003510 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003522 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011528 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006310 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003855 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004030 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011408 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006813 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011408 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005865 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003965 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006813 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004237 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004053 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003372 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007596 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004053 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003521 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003591 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011528 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006310 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003855 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004305 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006328 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003582 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004486 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004250 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003873 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006931 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003605 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003510 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003522 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003855 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014541 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003732 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011528 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006310 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004030 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005364 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003302 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006764 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005048 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004192 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199343
|
||
|
||
|
||
Printed all double excitations greater than 0.003240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 0.5625 %
|
||
|
||
||T1||/||T2|| : 12.2057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.698421 |
|
||
| 7 3 | 1 1 | 101 | | -0.698421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003875 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | 0.003269 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005753 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005850 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004010 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004325 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005776 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003624 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005753 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005776 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005850 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004010 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004325 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003624 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003875 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003269 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003684 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008955 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009336 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006359 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004570 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009744 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006556 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003622 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003754 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004499 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005236 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004962 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009225 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003544 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004570 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003622 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004499 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003544 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003754 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005236 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004962 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005274 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008955 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003624 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009336 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003275 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006359 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009225 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003684 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009744 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006556 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003441 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011351 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003957 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006771 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003333 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003463 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003762 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006884 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004070 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003314 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003454 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005020 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014069 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003547 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003785 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005638 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004127 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003371 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003458 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011309 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006207 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003840 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003529 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003883 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003441 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011351 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003957 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006771 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003333 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003463 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003762 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006884 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004070 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003314 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003454 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003529 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005638 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004127 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003785 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003458 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003840 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005020 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014069 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003547 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003371 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011309 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006207 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003883 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005611 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005701 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003735 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008242 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005689 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005328 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006236 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003633 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005611 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005701 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003735 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005274 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008242 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003624 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003275 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005689 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005328 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006236 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003266
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.039924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.040312 1.096956
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.040312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.040310 1.096891
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.208359244178610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1539 % / 0.5012 %
|
||
|
||
||T1||/||T2|| : 12.3143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692725 |
|
||
| 7 3 | 1 1 | 101 | | 0.692725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004366 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003372 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006223 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005701 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004402 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004238 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006372 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003837 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006223 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006372 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005701 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004402 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004238 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003837 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004366 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003372 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004257 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008952 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003241 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003975 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004404 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003878 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003580 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004997 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010725 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003415 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004404 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003878 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003580 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004997 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003415 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004182 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004010 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008952 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005369 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003241 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003310 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003975 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010725 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004257 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006740 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005034 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011397 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005860 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003963 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006810 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011397 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006810 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004125 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004240 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004047 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003362 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003593 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007596 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004046 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003509 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004125 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003591 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014504 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003725 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004484 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004245 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004305 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006324 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003583 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003872 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011518 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006308 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003854 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006925 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003603 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003509 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003521 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011518 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006308 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003854 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004031 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011397 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006810 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011397 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005860 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003963 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006810 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004240 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004047 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003362 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003593 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007596 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004125 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004046 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003509 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004125 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003591 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011518 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006308 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003854 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004305 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006324 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003583 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004484 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004245 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003872 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006925 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003603 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003509 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003521 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003854 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014504 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003725 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011518 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006308 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004031 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005369 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003310 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006740 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005034 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004182 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.003238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1515364354 4.1235161647
|
||
2 0.2956386765 8.0447376148
|
||
3 0.5036417962 13.7047904199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.097132826555267
|
||
@@ 6 2 -108.953030585380091
|
||
@@ 6 3 -108.745027465750809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0806 %
|
||
|
||
Double Excitation Contribution : 4.9194 %
|
||
|
||
||T1||/||T2|| : 4.3963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.968912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066108 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054409 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099178 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195019
|
||
|
||
Printed all double excitations greater than 0.044359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8781 %
|
||
|
||
Double Excitation Contribution : 4.1219 %
|
||
|
||
||T1||/||T2|| : 4.8229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.940659 |
|
||
| 5 2 | 2 1 | 50 | | -0.245480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050533 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2602 %
|
||
|
||
Double Excitation Contribution : 64.7398 %
|
||
|
||
||T1||/||T2|| : 0.7380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.564368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.243103 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.597086 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.384078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9390
|
||
|
||
Printed all single excitations greater than 0.118761
|
||
|
||
Printed all double excitations greater than 0.160922
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155332 4.226807
|
||
2 0.299561 8.151463
|
||
3 0.507782 13.817463
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155126 4.221193
|
||
2 0.299346 8.145622
|
||
3 0.507551 13.811155
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155137 4.221494
|
||
2 0.299358 8.145937
|
||
3 0.507566 13.811561
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.741103703361375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9880 %
|
||
|
||
Double Excitation Contribution : 5.0120 %
|
||
|
||
||T1||/||T2|| : 4.3534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.968290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066267 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.056050 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.101544 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194924
|
||
|
||
Printed all double excitations greater than 0.044775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8776 %
|
||
|
||
Double Excitation Contribution : 4.1224 %
|
||
|
||
||T1||/||T2|| : 4.8226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.940009 |
|
||
| 5 2 | 2 1 | 50 | | -0.247502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050227 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.066858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195834
|
||
|
||
Printed all double excitations greater than 0.040608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1375 %
|
||
|
||
Double Excitation Contribution : 63.8625 %
|
||
|
||
||T1||/||T2|| : 0.7522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.570876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.238571 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.592192 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.383631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.120229
|
||
|
||
Printed all double excitations greater than 0.159828
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.299358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163779 4.456647
|
||
2 0.308602 8.397476
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163458 4.447924
|
||
2 0.308252 8.387954
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163470 4.448239
|
||
2 0.308264 8.388299
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.940404925694224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7919 %
|
||
|
||
Double Excitation Contribution : 5.2081 %
|
||
|
||
||T1||/||T2|| : 4.2663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.966915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066467 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.059336 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.106476 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194722
|
||
|
||
Printed all double excitations greater than 0.045642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8766 %
|
||
|
||
Double Excitation Contribution : 4.1234 %
|
||
|
||
||T1||/||T2|| : 4.8220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.938461 |
|
||
| 5 2 | 2 1 | 50 | | -0.252223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.049441 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195833
|
||
|
||
Printed all double excitations greater than 0.040612
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167995 4.571368
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167868 4.567914
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167871 4.568007
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.080798083564915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7042 %
|
||
|
||
Double Excitation Contribution : 5.2958 %
|
||
|
||
||T1||/||T2|| : 4.2288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.966249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066453 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.060760 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108687 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.050396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046025
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1140303511 3.1029236953
|
||
2 0.2580963695 7.0231594738
|
||
3 0.5083720621 13.8335075028
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.134638910831157
|
||
@@ 6 2 -108.990572892420360
|
||
@@ 6 3 -108.740297199850119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2059 % / 0.9646 %
|
||
|
||
||T1||/||T2|| : 9.1886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.983583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024774 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.035673 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.021638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1332 % / 0.8548 %
|
||
|
||
||T1||/||T2|| : 10.0111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.944143 |
|
||
| 5 2 | 2 1 | 50 | | -0.274836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024981 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024326 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.023060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2685 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0279 % / 70.7035 %
|
||
|
||
||T1||/||T2|| : 0.4885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.144528 |
|
||
| 5 2 | 2 1 | 50 | | 0.097817 |
|
||
| 6 1 | 1 2 | 17 | | 0.382618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.580993 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.281554 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.537019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.087792
|
||
|
||
|
||
Printed all double excitations greater than 0.179701
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117679 3.202211
|
||
2 0.261712 7.121542
|
||
3 0.513650 13.977139
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117447 3.195904
|
||
2 0.261478 7.115178
|
||
3 0.513304 13.967716
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117462 3.196310
|
||
2 0.261493 7.115578
|
||
3 0.513327 13.968335
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.735342382003239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2034 % / 0.9771 %
|
||
|
||
||T1||/||T2|| : 9.1493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.983320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024491 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.036373 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.8532 %
|
||
|
||
||T1||/||T2|| : 10.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.943426 |
|
||
| 5 2 | 2 1 | 50 | | -0.277058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024792 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024219 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.022890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.9535 %
|
||
|
||
Double Excitation Contribution (+/-): 9.3906 % / 68.6559 %
|
||
|
||
||T1||/||T2|| : 0.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.146144 |
|
||
| 5 2 | 2 1 | 50 | | 0.102740 |
|
||
| 6 1 | 1 2 | 17 | | 0.414684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.564452 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.272499 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.537918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.093709
|
||
|
||
|
||
Printed all double excitations greater than 0.176688
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126369 3.438673
|
||
2 0.270653 7.364854
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.270653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126107 3.431545
|
||
2 0.270381 7.357449
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.270381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126115 3.431750
|
||
2 0.270389 7.357661
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.978280202161272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1966 % / 1.0043 %
|
||
|
||
||T1||/||T2|| : 9.0700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.982637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023721 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037871 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1294 % / 0.8479 %
|
||
|
||
||T1||/||T2|| : 10.0663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.941502 |
|
||
| 5 2 | 2 1 | 50 | | -0.282775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024238 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.023867 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.022390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199020
|
||
|
||
|
||
Printed all double excitations greater than 0.019771
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129834 3.532976
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.129834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129751 3.530708
|
||
|
||
Converged root to diff. 0.000083 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.118918127503761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1936 % / 1.0129 %
|
||
|
||
||T1||/||T2|| : 9.0491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.982345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023381 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.038342 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1515364354 4.1235161647
|
||
2 0.2956386765 8.0447376148
|
||
3 0.5036417962 13.7047904199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.097132826555281
|
||
@@ 7 2 -108.953030585380091
|
||
@@ 7 3 -108.745027465750809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0806 %
|
||
|
||
Double Excitation Contribution : 4.9194 %
|
||
|
||
||T1||/||T2|| : 4.3963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.968912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066108 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099178 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054409 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195019
|
||
|
||
Printed all double excitations greater than 0.044359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8781 %
|
||
|
||
Double Excitation Contribution : 4.1219 %
|
||
|
||
||T1||/||T2|| : 4.8229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.940659 |
|
||
| 5 3 | 2 1 | 58 | | -0.245480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050533 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2602 %
|
||
|
||
Double Excitation Contribution : 64.7398 %
|
||
|
||
||T1||/||T2|| : 0.7380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.564368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.597086 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.243103 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.384078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9390
|
||
|
||
Printed all single excitations greater than 0.118761
|
||
|
||
Printed all double excitations greater than 0.160922
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155332 4.226807
|
||
2 0.299561 8.151463
|
||
3 0.507782 13.817463
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155126 4.221193
|
||
2 0.299346 8.145622
|
||
3 0.507551 13.811155
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155137 4.221494
|
||
2 0.299358 8.145937
|
||
3 0.507566 13.811561
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.741103703361389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9880 %
|
||
|
||
Double Excitation Contribution : 5.0120 %
|
||
|
||
||T1||/||T2|| : 4.3534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.968290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066267 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.101544 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.056050 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194924
|
||
|
||
Printed all double excitations greater than 0.044775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8776 %
|
||
|
||
Double Excitation Contribution : 4.1224 %
|
||
|
||
||T1||/||T2|| : 4.8226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.940009 |
|
||
| 5 3 | 2 1 | 58 | | -0.247502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050227 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.066858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195834
|
||
|
||
Printed all double excitations greater than 0.040608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1375 %
|
||
|
||
Double Excitation Contribution : 63.8625 %
|
||
|
||
||T1||/||T2|| : 0.7522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.570876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.592192 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.238571 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.383631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.120229
|
||
|
||
Printed all double excitations greater than 0.159828
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.299358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163779 4.456647
|
||
2 0.308602 8.397476
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163458 4.447924
|
||
2 0.308252 8.387954
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163470 4.448239
|
||
2 0.308264 8.388299
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.940404925694224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7919 %
|
||
|
||
Double Excitation Contribution : 5.2081 %
|
||
|
||
||T1||/||T2|| : 4.2663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.966915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066467 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.106476 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.059336 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194722
|
||
|
||
Printed all double excitations greater than 0.045642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8766 %
|
||
|
||
Double Excitation Contribution : 4.1234 %
|
||
|
||
||T1||/||T2|| : 4.8220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.938461 |
|
||
| 5 3 | 2 1 | 58 | | -0.252223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.049441 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195833
|
||
|
||
Printed all double excitations greater than 0.040612
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167995 4.571368
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167868 4.567914
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167871 4.568007
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.080798083564929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7042 %
|
||
|
||
Double Excitation Contribution : 5.2958 %
|
||
|
||
||T1||/||T2|| : 4.2288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.966249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066453 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108687 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.060760 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.050396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046025
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1140303511 3.1029236953
|
||
2 0.2580963695 7.0231594738
|
||
3 0.5083720621 13.8335075028
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.134638910831171
|
||
@@ 7 2 -108.990572892420346
|
||
@@ 7 3 -108.740297199850119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2059 % / 0.9646 %
|
||
|
||
||T1||/||T2|| : 9.1886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.983583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024774 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022808 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.035673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.021638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1332 % / 0.8548 %
|
||
|
||
||T1||/||T2|| : 10.0111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.944143 |
|
||
| 5 3 | 2 1 | 58 | | -0.274836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024981 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024326 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.023060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2685 %
|
||
|
||
Double Excitation Contribution (+/-): 10.0279 % / 70.7035 %
|
||
|
||
||T1||/||T2|| : 0.4885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.144528 |
|
||
| 5 3 | 2 1 | 58 | | 0.097817 |
|
||
| 7 1 | 1 2 | 17 | | 0.382618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.580993 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.281554 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.537019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.087792
|
||
|
||
|
||
Printed all double excitations greater than 0.179701
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117679 3.202211
|
||
2 0.261712 7.121542
|
||
3 0.513650 13.977139
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117447 3.195904
|
||
2 0.261478 7.115178
|
||
3 0.513304 13.967716
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117462 3.196310
|
||
2 0.261493 7.115578
|
||
3 0.513327 13.968335
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.735342382003239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2034 % / 0.9771 %
|
||
|
||
||T1||/||T2|| : 9.1493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.983320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024491 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023162 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.036373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.8532 %
|
||
|
||
||T1||/||T2|| : 10.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.943426 |
|
||
| 5 3 | 2 1 | 58 | | -0.277058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024792 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024219 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.022890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.9535 %
|
||
|
||
Double Excitation Contribution (+/-): 9.3906 % / 68.6559 %
|
||
|
||
||T1||/||T2|| : 0.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.146144 |
|
||
| 5 3 | 2 1 | 58 | | 0.102740 |
|
||
| 7 1 | 1 2 | 17 | | 0.414684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.564452 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.272499 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.537918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.093709
|
||
|
||
|
||
Printed all double excitations greater than 0.176688
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126369 3.438673
|
||
2 0.270653 7.364854
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.270653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126107 3.431545
|
||
2 0.270381 7.357449
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.270381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126115 3.431750
|
||
2 0.270389 7.357661
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.978280202161258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1966 % / 1.0043 %
|
||
|
||
||T1||/||T2|| : 9.0700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.982637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023721 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023933 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1294 % / 0.8479 %
|
||
|
||
||T1||/||T2|| : 10.0663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.941502 |
|
||
| 5 3 | 2 1 | 58 | | -0.282775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024238 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.023867 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.022390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199020
|
||
|
||
|
||
Printed all double excitations greater than 0.019771
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129834 3.532976
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.129834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129751 3.530708
|
||
|
||
Converged root to diff. 0.000083 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.118918127503775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1936 % / 1.0129 %
|
||
|
||
||T1||/||T2|| : 9.0491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.982345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023381 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024188 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.038342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0898963936 2.4462053066
|
||
2 0.1137355340 3.0949013130
|
||
3 0.6401548439 17.4194994111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.158772868281090
|
||
@@ 8 2 -109.134933727965148
|
||
@@ 8 3 -108.608514418030325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7322 %
|
||
|
||
Double Excitation Contribution : 2.2678 %
|
||
|
||
||T1||/||T2|| : 6.5647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.696011 |
|
||
| 7 2 | 1 1 | 25 | | -0.696011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.008324 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.008324 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006402 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008568 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006245 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006691 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006402 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008568 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006245 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006691 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010261 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006898 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009179 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006841 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011073 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007170 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006331 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014852 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007052 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010939 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011491 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.011251 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.007926 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010939 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012044 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007208 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011073 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007170 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006331 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011491 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.011251 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.007926 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010939 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014852 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007052 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010939 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012044 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007208 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009179 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006841 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010261 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006898 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006732 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021668 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013113 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021668 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013113 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006619 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007617 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006161 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006571 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013288 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006819 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006031 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006819 |
|
||
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | -0.006031 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007487 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007487 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022294 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022294 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012345 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007473 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012345 |
|
||
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007473 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007397 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006400 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006732 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021668 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013113 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021668 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013113 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006819 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006031 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006619 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007617 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006161 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006571 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013288 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006819 |
|
||
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | -0.006031 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022294 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007487 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007487 |
|
||
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007473 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012345 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007473 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022294 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012345 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007397 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006400 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011073 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007170 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010939 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013202 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008616 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014284 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008572 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | -0.006331 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008673 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.017148 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008593 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012044 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007208 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007145 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006567 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.007201 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010939 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007111 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006337 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007047 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006552 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011073 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007170 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.007201 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010939 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | -0.006331 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.017148 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008593 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012044 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010939 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007208 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007145 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014284 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008673 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007111 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006567 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006337 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013202 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008616 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008572 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007047 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.197719
|
||
|
||
Printed all double excitations greater than 0.006024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4227 %
|
||
|
||
Double Excitation Contribution : 3.5773 %
|
||
|
||
||T1||/||T2|| : 5.1917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.692129 |
|
||
| 7 2 | 1 1 | 25 | | 0.692129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.038759 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071511 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.038759 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196390
|
||
|
||
Printed all double excitations greater than 0.037827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2061 %
|
||
|
||
Double Excitation Contribution : 24.7939 %
|
||
|
||
||T1||/||T2|| : 1.7416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.607642 |
|
||
| 7 2 | 2 1 | 26 | | 0.607639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.160326 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.126263 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.126263 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.160326 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.197411 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.105407 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.105408 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.197412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.173443
|
||
|
||
Printed all double excitations greater than 0.099587
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096310 2.620727
|
||
2 0.119646 3.255741
|
||
3 0.642639 17.487094
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.642639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096014 2.612684
|
||
2 0.119369 3.248197
|
||
3 0.642520 17.483848
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.642520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096025 2.612969
|
||
2 0.119382 3.248548
|
||
3 0.642525 17.483992
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.606144361513159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6962 %
|
||
|
||
Double Excitation Contribution : 2.3038 %
|
||
|
||
||T1||/||T2|| : 6.5120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.695750 |
|
||
| 7 2 | 1 1 | 25 | | -0.695750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.008515 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.008515 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006442 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008670 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006321 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006782 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006442 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008670 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006321 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006782 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010454 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006960 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009307 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006893 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011096 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007180 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006344 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.016458 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.006834 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007827 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010894 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.012767 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012175 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008613 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010894 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012067 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007213 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011096 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007180 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006344 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.012767 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012175 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008613 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010894 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.016458 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.006834 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007827 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010894 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012067 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007213 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009307 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006893 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010454 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006960 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006744 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021708 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013133 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021708 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013133 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006636 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007567 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006098 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006580 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013327 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006850 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006850 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007593 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007593 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022328 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022328 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012361 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007488 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012361 |
|
||
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007488 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007412 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006421 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006744 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021708 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013133 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021708 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013133 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006850 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006636 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007567 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006098 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006580 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013327 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006850 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022328 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007593 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007593 |
|
||
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007488 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012361 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007488 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022328 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012361 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007412 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006421 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011096 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007180 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010894 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013270 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008618 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014416 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008595 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | -0.006344 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008685 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.016517 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008335 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012067 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007213 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007125 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006596 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.008138 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010894 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007118 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006335 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007091 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006552 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011096 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007180 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.008138 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010894 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | -0.006344 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.016517 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008335 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012067 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010894 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007213 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007125 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014416 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008685 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007118 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006596 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006335 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013270 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008618 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008595 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007091 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197683
|
||
|
||
Printed all double excitations greater than 0.006071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3710 %
|
||
|
||
Double Excitation Contribution : 3.6290 %
|
||
|
||
||T1||/||T2|| : 5.1532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.691822 |
|
||
| 7 2 | 1 1 | 25 | | 0.691822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.038875 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071385 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.038875 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196337
|
||
|
||
Printed all double excitations greater than 0.038100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4220 %
|
||
|
||
Double Excitation Contribution : 24.5780 %
|
||
|
||
||T1||/||T2|| : 1.7518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.608380 |
|
||
| 7 2 | 2 1 | 26 | | 0.608379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.160683 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.125731 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.125731 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.160684 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.196484 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.103980 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.103980 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.196484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.173692
|
||
|
||
Printed all double excitations greater than 0.099152
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134462 3.658898
|
||
2 0.155600 4.234091
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.155600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132776 3.613012
|
||
2 0.153982 4.190064
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132850 3.615021
|
||
2 0.154053 4.191993
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.094616350565730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3765 %
|
||
|
||
Double Excitation Contribution : 2.6235 %
|
||
|
||
||T1||/||T2|| : 6.0924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.693677 |
|
||
| 7 2 | 1 1 | 25 | | -0.693677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007716 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009679 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007716 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009679 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006764 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009368 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006832 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.007360 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006764 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009368 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006832 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.007360 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011578 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007329 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010021 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007192 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011178 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007216 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025691 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012559 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012251 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010663 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020044 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017308 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012510 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010663 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012146 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007221 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011178 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007216 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020044 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017308 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012510 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010663 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025691 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012559 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012251 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010663 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012146 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007221 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010021 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007192 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011578 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007329 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006813 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021849 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013225 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021849 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013225 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006730 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007198 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006584 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013519 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006999 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006999 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008172 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008172 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022444 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022444 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012434 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007567 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012434 |
|
||
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007567 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007482 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006525 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006813 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021849 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013225 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021849 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013225 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006999 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006730 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007198 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006584 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013519 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006999 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022444 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008172 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008172 |
|
||
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007567 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012434 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007567 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022444 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012434 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007482 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006525 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011178 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007216 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009486 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008695 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010663 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013522 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008570 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015079 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008710 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008707 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012496 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006616 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012146 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007221 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006956 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006684 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013444 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010663 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007101 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007279 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006501 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011178 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007216 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013444 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010663 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012496 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006616 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012146 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009486 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008695 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010663 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007221 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006956 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015079 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008707 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007101 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006684 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013522 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008570 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008710 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007279 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197359
|
||
|
||
Printed all double excitations greater than 0.006479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9727 %
|
||
|
||
Double Excitation Contribution : 4.0273 %
|
||
|
||
||T1||/||T2|| : 4.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.689504 |
|
||
| 7 2 | 1 1 | 25 | | 0.689504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.069836 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.069836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195931
|
||
|
||
Printed all double excitations greater than 0.040136
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.132850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133845 3.642113
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133801 3.640915
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.114868100739912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3651 %
|
||
|
||
Double Excitation Contribution : 2.6349 %
|
||
|
||
||T1||/||T2|| : 6.0788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.693605 |
|
||
| 7 2 | 1 1 | 25 | | -0.693605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007769 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009711 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007769 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009711 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006774 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009390 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006846 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.007377 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006774 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009390 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006846 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.007377 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011605 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007339 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010039 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007199 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011179 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007216 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025935 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012714 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012373 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010658 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020240 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017446 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012618 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010658 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012147 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007221 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011179 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007216 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020240 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017446 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012618 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010658 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025935 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012714 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012373 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010658 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012147 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007221 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010039 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007199 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011605 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007339 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006815 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021850 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013227 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021850 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013227 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006732 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007187 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006583 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013523 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007003 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007003 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008186 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008186 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022444 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022444 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012435 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007569 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012435 |
|
||
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007569 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007486 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006526 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006815 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021850 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013227 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021850 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013227 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007003 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006732 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007187 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006583 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013523 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007003 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022444 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008186 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008186 |
|
||
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007569 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012435 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007569 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022444 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012435 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007486 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006526 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011179 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007216 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009759 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008861 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010658 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013526 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008567 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015092 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008713 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008706 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012377 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006562 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012147 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007221 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006950 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006685 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013593 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010658 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007098 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007281 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006498 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011179 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007216 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013593 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010658 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012377 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006562 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012147 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009759 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008861 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010658 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007221 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006950 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015092 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008706 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007098 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006685 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013526 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008567 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008713 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007281 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.197347
|
||
|
||
Printed all double excitations greater than 0.006493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0653765965 1.7789876850
|
||
2 0.0952624001 2.5922217691
|
||
3 0.6009148614 16.3517251706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.183292665452328
|
||
@@ 8 2 -109.153406861855089
|
||
@@ 8 3 -108.647754400540776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.5315 %
|
||
|
||
||T1||/||T2|| : 12.3960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.699542 |
|
||
| 7 2 | 1 1 | 25 | | 0.699542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004947 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005269 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004947 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005269 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003648 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005505 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003769 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004082 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003648 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005505 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003769 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004082 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005493 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003741 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010765 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005384 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005321 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006716 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010765 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004145 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005384 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003816 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005321 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005493 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003741 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003412 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011419 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006754 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005782 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003927 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003311 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003641 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003734 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006815 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003320 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003985 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003286 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003367 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007127 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014052 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003521 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003679 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005277 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003936 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004447 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005354 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003445 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011393 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006209 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003820 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003844 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003412 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005782 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003927 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011419 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006754 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003320 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003311 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003641 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003734 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006815 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003985 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003286 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003367 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011393 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005277 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003679 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003936 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003445 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006209 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003820 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.007127 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014052 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003521 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004447 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005354 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003844 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005614 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005698 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003722 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005740 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003924 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007139 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004465 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004304 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.006388 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003929 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006248 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003637 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003653 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007341 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003682 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003709 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003373 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005614 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005698 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003722 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.007341 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006388 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003929 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006248 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006716 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004145 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003816 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005740 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003637 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003653 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007139 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004304 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003682 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003924 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004465 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003709 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.003216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1309 % / 0.9778 %
|
||
|
||
||T1||/||T2|| : 9.4441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.699451 |
|
||
| 7 2 | 1 1 | 25 | | 0.699451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021321 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036716 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021321 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8211 % / 96.2355 %
|
||
|
||
||T1||/||T2|| : 0.1741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.034958 |
|
||
| 6 3 | 2 1 | 42 | | -0.064611 |
|
||
| 7 2 | 2 1 | 26 | | -0.064611 |
|
||
| 8 1 | 1 3 | 17 | | -0.128583 |
|
||
| 8 1 | 2 3 | 18 | | 0.040916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.671976 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.671976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.034313
|
||
|
||
|
||
Printed all double excitations greater than 0.197035
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.072565 1.974583
|
||
2 0.102609 2.792127
|
||
3 0.606688 16.508823
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.072160 1.963564
|
||
2 0.102195 2.780875
|
||
3 0.606341 16.499367
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606341
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.072183 1.964204
|
||
2 0.102219 2.781533
|
||
3 0.606361 16.499921
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.642308298161112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1125 % / 0.5379 %
|
||
|
||
||T1||/||T2|| : 12.3590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.699310 |
|
||
| 7 2 | 1 1 | 25 | | 0.699310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005130 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005388 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003251 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005130 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005388 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003251 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003692 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005581 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003822 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004137 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003692 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005581 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003822 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004137 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005542 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003759 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003278 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011331 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005783 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005620 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006396 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011331 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004026 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005783 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003706 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005620 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003278 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005542 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003759 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003419 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011419 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006762 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005792 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003935 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003318 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003606 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003743 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006835 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003324 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004012 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003292 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003389 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006662 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014089 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003534 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003703 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005364 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003987 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003515 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004217 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005354 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003451 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011389 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006212 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003826 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003856 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003419 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005792 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003935 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011419 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006762 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003324 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003318 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003606 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003743 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006835 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004012 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003292 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003389 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011389 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005364 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003703 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003987 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003451 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003515 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006212 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003826 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006662 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014089 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003534 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004217 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005354 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003856 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005619 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005706 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003727 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005726 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003937 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007148 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004476 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004287 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005984 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003767 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006252 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003638 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003634 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006665 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003675 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003716 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003366 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005619 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005706 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003727 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006665 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005984 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003767 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006252 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006396 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004026 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003706 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005726 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003638 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003634 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007148 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004287 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003675 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003937 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004476 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003716 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.003226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 0.9831 %
|
||
|
||
||T1||/||T2|| : 9.4322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.699239 |
|
||
| 7 2 | 1 1 | 25 | | 0.699239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021133 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036466 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021133 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8173 % / 96.0910 %
|
||
|
||
||T1||/||T2|| : 0.1786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.035988 |
|
||
| 6 3 | 2 1 | 42 | | -0.067896 |
|
||
| 7 2 | 2 1 | 26 | | -0.067896 |
|
||
| 8 1 | 1 3 | 17 | | -0.130477 |
|
||
| 8 1 | 2 3 | 18 | | 0.041138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.671031 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.671031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.035167
|
||
|
||
|
||
Printed all double excitations greater than 0.196884
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.102219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094713 2.577283
|
||
2 0.126003 3.428704
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094020 2.558416
|
||
2 0.125250 3.408217
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094042 2.559003
|
||
2 0.125273 3.408844
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.123396555689595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1046 % / 0.5616 %
|
||
|
||
||T1||/||T2|| : 12.2108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.698459 |
|
||
| 7 2 | 1 1 | 25 | | 0.698459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005730 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005763 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003610 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005730 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005763 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003610 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003868 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005840 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004004 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004318 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003868 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005840 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004004 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004318 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005654 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003797 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005107 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004611 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003481 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012946 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006934 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006493 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005320 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012946 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003642 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006934 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003294 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006493 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005107 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004611 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003481 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005654 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003797 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003441 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011357 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006772 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005806 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003956 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003332 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003469 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003762 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006883 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003315 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004069 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003269 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003452 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005086 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014078 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003548 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003783 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005630 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004123 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003529 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003406 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005330 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003458 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011315 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006208 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003839 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003882 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003441 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005806 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003956 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011357 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006772 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003315 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003332 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003469 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003762 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006883 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004069 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003269 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003452 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011315 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005630 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003783 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004123 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003458 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003529 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006208 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003839 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005086 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014078 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003548 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003406 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005330 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003882 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005613 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005703 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003735 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004112 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003399 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005690 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003926 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007095 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004499 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004199 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004624 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006238 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003634 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003548 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004552 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003535 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003626 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003697 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003323 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005613 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005703 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003735 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004552 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003535 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004624 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006238 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005320 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004112 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003642 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003399 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003294 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005690 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003634 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003548 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007095 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004199 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003626 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003926 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004499 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003697 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1208 % / 0.9960 %
|
||
|
||
||T1||/||T2|| : 9.4096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.698486 |
|
||
| 7 2 | 1 1 | 25 | | 0.698486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035249 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021136
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.094042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094947 2.583645
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.094947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094922 2.582968
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.153746947441093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 0.5625 %
|
||
|
||
||T1||/||T2|| : 12.2051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.698421 |
|
||
| 7 2 | 1 1 | 25 | | 0.698421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005753 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005778 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003625 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005753 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005778 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003625 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003874 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005850 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004011 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004325 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003269 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003874 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003269 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005850 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004011 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004325 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005654 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003797 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005179 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004663 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003520 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013000 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006977 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006527 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005278 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013000 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003625 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006977 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003274 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006527 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005179 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004663 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003520 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005654 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003797 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003441 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011352 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006771 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005806 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003957 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003333 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003464 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003762 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006884 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003315 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004069 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003454 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005022 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014068 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003546 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003785 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005639 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004126 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003530 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003373 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005328 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003458 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011310 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006207 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003840 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003883 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003441 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005806 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003957 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011352 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006771 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003315 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003333 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003464 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003762 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006884 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004069 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003454 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011310 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005639 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003785 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004126 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003458 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003530 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006207 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003840 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005022 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014068 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003546 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003373 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005328 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003883 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005611 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005701 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003735 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004195 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003452 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005689 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003922 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007088 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004499 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004194 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004573 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006236 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003633 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003544 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004466 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003590 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003622 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003693 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003320 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005611 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005701 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003735 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004466 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003590 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004573 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006236 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005278 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004195 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003625 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003452 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003274 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005689 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003633 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003544 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007088 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004194 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003622 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003922 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004499 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003693 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003266
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.5984170733
|
||
Total MP2 energy: -109.3099487305
|
||
Total CC2 energy: -109.3658976749
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5410321 | 14.72223 | 118742.811 | 91.45 |
|
||
| ^1Ag | 2 | 0.5957945 | 16.21239 | 130761.785 | 82.72 |
|
||
| ^1Ag | 3 | 0.6271887 | 17.06667 | 137652.018 | 75.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5196987 | 14.14172 | 114060.685 | 96.60 |
|
||
| ^3Ag | 2 | 0.5556851 | 15.12096 | 121958.781 | 95.46 |
|
||
| ^3Ag | 3 | 0.6236783 | 16.97115 | 136881.565 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4469525 | 12.16220 | 98094.732 | 77.06 |
|
||
| ^1B3u | 2 | 0.5753222 | 15.65531 | 126268.619 | 94.86 |
|
||
| ^1B3u | 3 | 0.6291749 | 17.12072 | 138087.932 | 91.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3938959 | 10.71845 | 86450.167 | 94.76 |
|
||
| ^3B3u | 2 | 0.5586996 | 15.20299 | 122620.382 | 98.38 |
|
||
| ^3B3u | 3 | 0.6178919 | 16.81369 | 135611.591 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4469525 | 12.16220 | 98094.732 | 77.06 |
|
||
| ^1B2u | 2 | 0.5753222 | 15.65531 | 126268.619 | 94.86 |
|
||
| ^1B2u | 3 | 0.6291749 | 17.12072 | 138087.932 | 91.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3938959 | 10.71845 | 86450.167 | 94.76 |
|
||
| ^3B2u | 2 | 0.5586996 | 15.20299 | 122620.382 | 98.38 |
|
||
| ^3B2u | 3 | 0.6178919 | 16.81369 | 135611.591 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6298452 | 17.13896 | 138235.047 | 77.48 |
|
||
| ^1B1g | 2 | 0.6376277 | 17.35073 | 139943.107 | 79.05 |
|
||
| ^1B1g | 3 | 0.8493913 | 23.11311 | 186419.834 | 17.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6316191 | 17.18723 | 138624.364 | 94.26 |
|
||
| ^3B1g | 2 | 0.6369618 | 17.33261 | 139796.960 | 93.12 |
|
||
| ^3B1g | 3 | 0.8477977 | 23.06975 | 186070.082 | 42.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2787370 | 7.58482 | 61175.698 | 96.64 |
|
||
| ^1B1u | 2 | 0.3449730 | 9.38719 | 75712.823 | 95.57 |
|
||
| ^1B1u | 3 | 0.4826878 | 13.13460 | 105937.728 | 93.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1584729 | 4.31227 | 34780.788 | 99.25 |
|
||
| ^3B1u | 2 | 0.2059959 | 5.60543 | 45210.870 | 99.20 |
|
||
| ^3B1u | 3 | 0.3467978 | 9.43685 | 76113.318 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2402123 | 6.53651 | 52720.515 | 93.44 |
|
||
| ^1B2g | 2 | 0.4254175 | 11.57620 | 93368.353 | 96.99 |
|
||
| ^1B2g | 3 | 0.6443536 | 17.53375 | 141419.269 | 92.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2064480 | 5.61774 | 45310.099 | 98.18 |
|
||
| ^3B2g | 2 | 0.3828279 | 10.41728 | 84021.004 | 99.15 |
|
||
| ^3B2g | 3 | 0.6381624 | 17.36528 | 140060.461 | 97.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2402123 | 6.53651 | 52720.515 | 93.44 |
|
||
| ^1B3g | 2 | 0.4254175 | 11.57620 | 93368.353 | 96.99 |
|
||
| ^1B3g | 3 | 0.6443536 | 17.53375 | 141419.269 | 92.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2064480 | 5.61774 | 45310.099 | 98.18 |
|
||
| ^3B3g | 2 | 0.3828279 | 10.41728 | 84021.004 | 99.15 |
|
||
| ^3B3g | 3 | 0.6381624 | 17.36528 | 140060.461 | 97.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2482826 | 6.75611 | 54491.738 | 97.20 |
|
||
| ^1Au | 2 | 0.2787371 | 7.58482 | 61175.725 | 96.64 |
|
||
| ^1Au | 3 | 0.7504018 | 20.41947 | 164694.163 | 92.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2059938 | 5.60538 | 45210.421 | 99.20 |
|
||
| ^3Au | 2 | 0.2452565 | 6.67377 | 53827.586 | 98.96 |
|
||
| ^3Au | 3 | 0.7478732 | 20.35067 | 164139.194 | 97.87 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8248656133
|
||
2 ^1Ag -108.7701031380
|
||
3 ^1Ag -108.7387089254
|
||
1 ^3Ag -108.8461989513
|
||
2 ^3Ag -108.8102125788
|
||
3 ^3Ag -108.7422193693
|
||
1 ^1B3u -108.9189451843
|
||
2 ^1B3u -108.7905755089
|
||
3 ^1B3u -108.7367227560
|
||
1 ^3B3u -108.9720017275
|
||
2 ^3B3u -108.8071980992
|
||
3 ^3B3u -108.7480057986
|
||
1 ^1B2u -108.9189451843
|
||
2 ^1B2u -108.7905755089
|
||
3 ^1B2u -108.7367227560
|
||
1 ^3B2u -108.9720017275
|
||
2 ^3B2u -108.8071980992
|
||
3 ^3B2u -108.7480057986
|
||
1 ^1B1g -108.7360524514
|
||
2 ^1B1g -108.7282699577
|
||
3 ^1B1g -108.5165064054
|
||
1 ^3B1g -108.7342785934
|
||
2 ^3B1g -108.7289358509
|
||
3 ^3B1g -108.5180999910
|
||
1 ^1B1u -109.0871606837
|
||
2 ^1B1u -109.0209246679
|
||
3 ^1B1u -108.8832098660
|
||
1 ^3B1u -109.2074247441
|
||
2 ^3B1u -109.1599017932
|
||
3 ^3B1u -109.0190998755
|
||
1 ^1B2g -109.1256853305
|
||
2 ^1B2g -108.9404801544
|
||
3 ^1B2g -108.7215440660
|
||
1 ^3B2g -109.1594496706
|
||
2 ^3B2g -108.9830698107
|
||
3 ^3B2g -108.7277352517
|
||
1 ^1B3g -109.1256853305
|
||
2 ^1B3g -108.9404801544
|
||
3 ^1B3g -108.7215440660
|
||
1 ^3B3g -109.1594496706
|
||
2 ^3B3g -108.9830698107
|
||
3 ^3B3g -108.7277352517
|
||
1 ^1Au -109.1176150450
|
||
2 ^1Au -109.0871605599
|
||
3 ^1Au -108.6154958456
|
||
1 ^3Au -109.1599038384
|
||
2 ^3Au -109.1206411468
|
||
3 ^3Au -108.6180244714
|
||
|
||
|
||
Total SCF energy: -108.5984170733
|
||
Total RSTAR energy: -109.3658976749
|
||
Total CCSD energy: -109.1858553127
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2655900 | 7.22707 | 58290.261 | 1.23 |
|
||
| ^1Ag | 2 | 0.4255583 | 11.58003 | 93399.261 | 1.97 |
|
||
| ^1Ag | 3 | 0.4962677 | 13.50413 | 108918.180 | 5.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4532318 | 12.33307 | 99472.886 | 12.34 |
|
||
| ^3Ag | 2 | 0.4730847 | 12.87329 | 103830.082 | 15.18 |
|
||
| ^3Ag | 3 | 0.5226109 | 14.22097 | 114699.844 | 98.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3615795 | 9.83908 | 79357.516 | 23.36 |
|
||
| ^1B3u | 2 | 0.4589683 | 12.48916 | 100731.904 | 16.49 |
|
||
| ^1B3u | 3 | 0.4860945 | 13.22730 | 106685.408 | 47.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3353241 | 9.12463 | 73595.143 | 2.97 |
|
||
| ^3B3u | 2 | 0.3642263 | 9.91110 | 79938.425 | 82.13 |
|
||
| ^3B3u | 3 | 0.4108105 | 11.17872 | 90162.475 | 63.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3615795 | 9.83908 | 79357.516 | 23.36 |
|
||
| ^1B2u | 2 | 0.4589683 | 12.48916 | 100731.904 | 16.49 |
|
||
| ^1B2u | 3 | 0.4860945 | 13.22730 | 106685.408 | 47.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3353241 | 9.12463 | 73595.143 | 2.97 |
|
||
| ^3B2u | 2 | 0.3642263 | 9.91110 | 79938.425 | 82.13 |
|
||
| ^3B2u | 3 | 0.4108105 | 11.17872 | 90162.475 | 63.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3955431 | 10.76327 | 86811.670 | 5.54 |
|
||
| ^1B1g | 2 | 0.4051432 | 11.02451 | 88918.664 | 0.01 |
|
||
| ^1B1g | 3 | 0.4380943 | 11.92115 | 96150.575 | 5.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2648775 | 7.20768 | 58133.902 | 0.27 |
|
||
| ^3B1g | 2 | 0.3249494 | 8.84232 | 71318.160 | 1.05 |
|
||
| ^3B1g | 3 | 0.4196341 | 11.41882 | 92099.037 | 12.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1807173 | 4.91757 | 39662.857 | 94.85 |
|
||
| ^1B1u | 2 | 0.2840347 | 7.72898 | 62338.403 | 95.18 |
|
||
| ^1B1u | 3 | 0.5354110 | 14.56928 | 117509.140 | 93.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0299663 | 0.81542 | 6576.836 | 99.42 |
|
||
| ^3B1u | 2 | 0.1015104 | 2.76224 | 22278.960 | 99.29 |
|
||
| ^3B1u | 3 | 0.2835402 | 7.71552 | 62229.870 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1822589 | 4.95952 | 40001.214 | 94.65 |
|
||
| ^1B2g | 2 | 0.3325726 | 9.04976 | 72991.256 | 95.94 |
|
||
| ^1B2g | 3 | 0.5738567 | 15.61543 | 125946.977 | 58.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1383573 | 3.76489 | 30365.927 | 98.82 |
|
||
| ^3B2g | 2 | 0.2859432 | 7.78091 | 62757.286 | 99.06 |
|
||
| ^3B2g | 3 | 0.5843745 | 15.90164 | 128255.377 | 88.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1822589 | 4.95952 | 40001.214 | 94.65 |
|
||
| ^1B3g | 2 | 0.3325726 | 9.04976 | 72991.256 | 95.94 |
|
||
| ^1B3g | 3 | 0.5738567 | 15.61543 | 125946.977 | 58.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1383573 | 3.76489 | 30365.927 | 98.82 |
|
||
| ^3B3g | 2 | 0.2859432 | 7.78091 | 62757.286 | 99.06 |
|
||
| ^3B3g | 3 | 0.5843745 | 15.90164 | 128255.377 | 88.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1572762 | 4.27970 | 34518.143 | 96.45 |
|
||
| ^1Au | 2 | 0.1807176 | 4.91757 | 39662.919 | 94.85 |
|
||
| ^1Au | 3 | 0.6899612 | 18.77480 | 151428.986 | 84.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1015102 | 2.76223 | 22278.916 | 99.29 |
|
||
| ^3Au | 2 | 0.1414004 | 3.84770 | 31033.807 | 98.86 |
|
||
| ^3Au | 3 | 0.6923001 | 18.83844 | 151942.298 | 95.77 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9202653413
|
||
2 ^1Ag -108.7602969639
|
||
3 ^1Ag -108.6895875634
|
||
1 ^3Ag -108.7326234894
|
||
2 ^3Ag -108.7127706445
|
||
3 ^3Ag -108.6632443660
|
||
1 ^1B3u -108.8242758623
|
||
2 ^1B3u -108.7268869850
|
||
3 ^1B3u -108.6997608221
|
||
1 ^3B3u -108.8505311660
|
||
2 ^3B3u -108.8216290438
|
||
3 ^3B3u -108.7750448455
|
||
1 ^1B2u -108.8242758623
|
||
2 ^1B2u -108.7268869850
|
||
3 ^1B2u -108.6997608221
|
||
1 ^3B2u -108.8505311660
|
||
2 ^3B2u -108.8216290438
|
||
3 ^3B2u -108.7750448455
|
||
1 ^1B1g -108.7903122360
|
||
2 ^1B1g -108.7807120678
|
||
3 ^1B1g -108.7477610555
|
||
1 ^3B1g -108.9209777654
|
||
2 ^3B1g -108.8609058637
|
||
3 ^3B1g -108.7662212220
|
||
1 ^1B1u -109.0051380387
|
||
2 ^1B1u -108.9018206482
|
||
3 ^1B1u -108.6504442718
|
||
1 ^3B1u -109.1558890441
|
||
2 ^3B1u -109.0843448989
|
||
3 ^3B1u -108.9023151608
|
||
1 ^1B2g -109.0035963675
|
||
2 ^1B2g -108.8532826747
|
||
3 ^1B2g -108.6119986571
|
||
1 ^3B2g -109.0474979666
|
||
2 ^3B2g -108.8999120736
|
||
3 ^3B2g -108.6014808115
|
||
1 ^1B3g -109.0035963675
|
||
2 ^1B3g -108.8532826747
|
||
3 ^1B3g -108.6119986571
|
||
1 ^3B3g -109.0474979666
|
||
2 ^3B3g -108.8999120736
|
||
3 ^3B3g -108.6014808115
|
||
1 ^1Au -109.0285790778
|
||
2 ^1Au -109.0051377562
|
||
3 ^1Au -108.4958940801
|
||
1 ^3Au -109.0843450997
|
||
2 ^3Au -109.0444548846
|
||
3 ^3Au -108.4935552567
|
||
|
||
|
||
Total SCF energy: -108.5984170733
|
||
Total RSTAR energy: -109.1858553127
|
||
Total CC3 energy: -109.2486692619
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1956186 | 5.32305 | 42933.321 | 0.90 |
|
||
| ^1Ag | 2 | 0.3441436 | 9.36462 | 75530.788 | 0.71 |
|
||
| ^1Ag | 3 | 0.4026404 | 10.95640 | 88369.343 | 0.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3625460 | 9.86538 | 79569.655 | 4.84 |
|
||
| ^3Ag | 2 | 0.3771730 | 10.26340 | 82779.894 | 4.38 |
|
||
| ^3Ag | 3 | 0.4943836 | 13.45286 | 108504.651 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2772100 | 7.54327 | 60840.551 | 8.61 |
|
||
| ^1B3u | 2 | 0.3696453 | 10.05856 | 81127.757 | 1.62 |
|
||
| ^1B3u | 3 | 0.4316266 | 11.74516 | 94731.080 | 16.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2445174 | 6.65366 | 53665.365 | 2.43 |
|
||
| ^3B3u | 2 | 0.2860821 | 7.78469 | 62787.767 | 19.16 |
|
||
| ^3B3u | 3 | 0.3459782 | 9.41455 | 75933.439 | 5.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2772100 | 7.54327 | 60840.551 | 8.61 |
|
||
| ^1B2u | 2 | 0.3696453 | 10.05856 | 81127.757 | 1.62 |
|
||
| ^1B2u | 3 | 0.4316266 | 11.74516 | 94731.080 | 16.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2445174 | 6.65366 | 53665.365 | 2.43 |
|
||
| ^3B2u | 2 | 0.2860821 | 7.78469 | 62787.767 | 19.16 |
|
||
| ^3B2u | 3 | 0.3459782 | 9.41455 | 75933.439 | 5.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2649260 | 7.20900 | 58144.529 | 0.03 |
|
||
| ^1B1g | 2 | 0.3195247 | 8.69471 | 70127.555 | 0.89 |
|
||
| ^1B1g | 3 | 0.3295108 | 8.96645 | 72319.263 | 1.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1988643 | 5.41137 | 43645.679 | 0.26 |
|
||
| ^3B1g | 2 | 0.2500632 | 6.80457 | 54882.524 | 0.79 |
|
||
| ^3B1g | 3 | 0.3457628 | 9.40869 | 75886.169 | 3.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1540550 | 4.19205 | 33811.166 | 95.97 |
|
||
| ^1B1u | 2 | 0.2025926 | 5.51282 | 44463.926 | 96.33 |
|
||
| ^1B1u | 3 | 0.4272752 | 11.62675 | 93776.056 | 92.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0403100 | 1.09689 | 8847.026 | 99.34 |
|
||
| ^3B1u | 2 | 0.0949249 | 2.58304 | 20833.614 | 99.33 |
|
||
| ^3B1u | 3 | 0.2744654 | 7.46858 | 60238.197 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1678712 | 4.56801 | 36843.465 | 94.70 |
|
||
| ^1B2g | 2 | 0.3082643 | 8.38830 | 67656.201 | 95.88 |
|
||
| ^1B2g | 3 | 0.5075656 | 13.81156 | 111397.763 | 36.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1297511 | 3.53071 | 28477.082 | 98.79 |
|
||
| ^3B2g | 2 | 0.2703891 | 7.35766 | 59343.539 | 99.02 |
|
||
| ^3B2g | 3 | 0.5133269 | 13.96833 | 112662.227 | 21.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1678712 | 4.56801 | 36843.465 | 94.70 |
|
||
| ^1B3g | 2 | 0.3082643 | 8.38830 | 67656.201 | 95.88 |
|
||
| ^1B3g | 3 | 0.5075656 | 13.81156 | 111397.763 | 36.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1297511 | 3.53071 | 28477.082 | 98.79 |
|
||
| ^3B3g | 2 | 0.2703891 | 7.35766 | 59343.539 | 99.02 |
|
||
| ^3B3g | 3 | 0.5133269 | 13.96833 | 112662.227 | 21.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1338012 | 3.64091 | 29365.960 | 97.37 |
|
||
| ^1Au | 2 | 0.1540529 | 4.19199 | 33810.706 | 95.97 |
|
||
| ^1Au | 3 | 0.6425249 | 17.48399 | 141017.914 | 75.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0949223 | 2.58297 | 20833.040 | 99.33 |
|
||
| ^3Au | 2 | 0.1252727 | 3.40884 | 27494.181 | 98.88 |
|
||
| ^3Au | 3 | 0.6063610 | 16.49992 | 133080.848 | 3.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0530506560
|
||
2 ^1Ag -108.9045256681
|
||
3 ^1Ag -108.8460289036
|
||
1 ^3Ag -108.8861232335
|
||
2 ^3Ag -108.8714963084
|
||
3 ^3Ag -108.7542856902
|
||
1 ^1B3u -108.9714593101
|
||
2 ^1B3u -108.8790240003
|
||
3 ^1B3u -108.8170426980
|
||
1 ^3B3u -109.0041518637
|
||
2 ^3B3u -108.9625871420
|
||
3 ^3B3u -108.9026910548
|
||
1 ^1B2u -108.9714593101
|
||
2 ^1B2u -108.8790240003
|
||
3 ^1B2u -108.8170426980
|
||
1 ^3B2u -109.0041518637
|
||
2 ^3B2u -108.9625871420
|
||
3 ^3B2u -108.9026910548
|
||
1 ^1B1g -108.9837432926
|
||
2 ^1B1g -108.9291446088
|
||
3 ^1B1g -108.9191584518
|
||
1 ^3B1g -109.0498049155
|
||
2 ^3B1g -108.9986060823
|
||
3 ^3B1g -108.9029064308
|
||
1 ^1B1u -109.0946142523
|
||
2 ^1B1u -109.0460767069
|
||
3 ^1B1u -108.8213941069
|
||
1 ^3B1u -109.2083592442
|
||
2 ^3B1u -109.1537443291
|
||
3 ^3B1u -108.9742038400
|
||
1 ^1B2g -109.0807980836
|
||
2 ^1B2g -108.9404049257
|
||
3 ^1B2g -108.7411037034
|
||
1 ^3B2g -109.1189181275
|
||
2 ^3B2g -108.9782802022
|
||
3 ^3B2g -108.7353423820
|
||
1 ^1B3g -109.0807980836
|
||
2 ^1B3g -108.9404049257
|
||
3 ^1B3g -108.7411037034
|
||
1 ^3B3g -109.1189181275
|
||
2 ^3B3g -108.9782802022
|
||
3 ^3B3g -108.7353423820
|
||
1 ^1Au -109.1148681007
|
||
2 ^1Au -109.0946163506
|
||
3 ^1Au -108.6061443615
|
||
1 ^3Au -109.1537469474
|
||
2 ^3Au -109.1233965557
|
||
3 ^3Au -108.6423082982
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 178658.764 47380.822
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 09:16:06 2020
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 49 hours 37 minutes 42 seconds
|
||
Total wall time used in DALTON: 13 hours 9 minutes 43 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 09:16:06 2020
|
||
Host name : nazare090.cluster
|