18897 lines
869 KiB
Plaintext
18897 lines
869 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) : Sat Jan 25 13:31:17 2020
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Host name : nazare054.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 2.800
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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 1.40000000 Isotope 1
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|
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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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| 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 1.4000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
|
||
|
||
|
||
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: 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 15.371340 0.000000 1.000000 0.000000
|
||
IC 15.371340 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 32878.01 MHz ( 1.096692 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 17.500000000000 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 2.24 seconds
|
||
Total CPU time used in HERMIT: 2.42 seconds
|
||
Total wall time used in HERMIT: 0.61 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
|
||
-15.672362 -1.218616 -0.531942
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.590755
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.590755
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.673619 -0.856611 -0.324449
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.426645
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.426645
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:31:17 2020
|
||
Host name : nazare054.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 0.20 seconds
|
||
@ 1 -108.576140259 1.91D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012957
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.719171320 3.29D-01 -1.43D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010622
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.724622835 7.59D-02 -5.45D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011918
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.725162779 1.57D-02 -5.40D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011320
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.725189117 3.39D-03 -2.63D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011435
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.725190448 5.14D-04 -1.33D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011399
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.725190474 5.22D-05 -2.67D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011402
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.725190475 8.43D-06 -3.11D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011401
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.725190475 9.23D-07 -9.02D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.725190474799 9.23D-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 -15.78463496 -1.24315494 -0.58436673 0.26755143 0.40946533
|
||
0.77599448 1.13189966 1.25683483 1.59057509 2.44157782
|
||
2.81266039 2.92839397 2.96279463 3.21200800 4.05158262
|
||
6.39109759 6.67535972 7.09225337 7.11039064 8.76398847
|
||
8.79233673 8.86821984 9.40488111
|
||
|
||
2 B3u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220
|
||
2.53211630 3.13827972 3.31412897 6.82033537 6.90793312
|
||
8.61805694 8.70510364 9.00075285 9.40731914 10.78400087
|
||
25.84141458
|
||
|
||
3 B2u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220
|
||
2.53211630 3.13827972 3.31412897 6.82033537 6.90793312
|
||
8.61805694 8.70510364 9.00075285 9.40731914 10.78400087
|
||
25.84141458
|
||
|
||
4 B1g 0.77599448 2.44157782 2.92839397 6.67535972 7.09225337
|
||
8.76398847 8.86821984 10.53863248
|
||
|
||
5 B1u -15.78382503 -0.88828528 0.23838142 0.41727799 0.57716632
|
||
1.04982109 1.22342607 1.41427707 2.69181272 2.89699952
|
||
3.03863082 3.11123940 3.27317302 4.55053957 5.23087483
|
||
6.82937476 7.14996617 7.86907667 7.97813850 8.85971600
|
||
9.11784741 9.28062153
|
||
|
||
6 B2g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917
|
||
3.15443861 3.31317288 4.09298854 7.37518759 8.38696838
|
||
8.62132433 8.81467985 9.23822981 10.42682558 13.86482093
|
||
26.07325826
|
||
|
||
7 B3g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917
|
||
3.15443861 3.31317288 4.09298854 7.37518759 8.38696838
|
||
8.62132433 8.81467985 9.23822981 10.42682558 13.86482093
|
||
26.07325826
|
||
|
||
8 Au 1.04982109 3.03863082 3.27317302 7.14996617 7.97813850
|
||
9.11784741 9.28062153 11.13397921
|
||
|
||
E(LUMO) : 0.00692983 au (symmetry 6)
|
||
- E(HOMO) : -0.49370561 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.50063545 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.547 0.276
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.725190474799
|
||
@ Nuclear repulsion: 17.500000000000
|
||
@ Electronic energy: -126.225190474799
|
||
|
||
@ Final gradient norm: 0.000000922762
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:31:18 2020
|
||
Host name : nazare054.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 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 -0.0070 0.0035 0.0906 -0.0098 0.0000 0.2226
|
||
2 N :s 0.0052 0.6399 0.2175 0.0878 -0.0264 0.0000 1.3153
|
||
3 N :s 0.0014 0.0066 -0.0121 -0.7875 0.1458 0.0000 -1.9654
|
||
4 N :s -0.0058 -0.0188 0.0165 -0.2374 0.0941 -0.0000 1.5596
|
||
5 N :s -0.0028 -0.0710 0.1396 3.2226 -0.3294 -0.0000 3.8059
|
||
6 N :pz -0.0095 -0.1679 0.6716 -0.1123 -0.2148 0.0000 0.0422
|
||
7 N :pz 0.0052 0.0004 -0.0100 0.1108 0.8605 -0.0000 -0.3329
|
||
8 N :pz 0.0055 0.0159 -0.0153 -0.5321 -3.6877 0.0000 1.3185
|
||
9 N :pz 0.0023 0.0278 -0.0376 0.1739 1.6030 -0.0000 -0.5629
|
||
10 N :dxx -0.0006 0.0011 0.0010 -0.0300 0.0035 0.0799 -0.0801
|
||
11 N :dyy -0.0006 0.0011 0.0010 -0.0300 0.0035 -0.0799 -0.0801
|
||
12 N :dzz -0.0009 0.0033 -0.0020 -0.0302 0.0044 0.0000 -0.0422
|
||
13 N :dxx 0.0016 -0.0056 0.0009 -0.0522 -0.0022 -0.3576 -0.0962
|
||
14 N :dyy 0.0016 -0.0056 0.0009 -0.0522 -0.0022 0.3576 -0.0962
|
||
15 N :dzz 0.0029 0.0034 -0.0116 -0.0640 0.0474 -0.0000 -0.2462
|
||
16 N :dxx 0.0004 -0.0008 -0.0071 -0.5836 0.1354 0.3540 -1.3583
|
||
17 N :dyy 0.0004 -0.0008 -0.0071 -0.5836 0.1354 -0.3540 -1.3583
|
||
18 N :dzz 0.0004 0.0099 -0.0207 -0.5925 0.0981 0.0000 -1.0066
|
||
19 N :fxxz -0.0003 -0.0000 0.0000 0.0037 0.0236 -0.0008 -0.0068
|
||
20 N :fyyz -0.0003 -0.0000 0.0000 0.0037 0.0236 0.0008 -0.0068
|
||
21 N :fzzz -0.0002 -0.0007 0.0008 0.0037 0.0185 0.0000 -0.0051
|
||
22 N :fxxz -0.0002 0.0005 -0.0018 0.0502 0.3988 -0.0018 -0.1492
|
||
23 N :fyyz -0.0002 0.0005 -0.0018 0.0502 0.3988 0.0018 -0.1492
|
||
24 N :fzzz -0.0003 -0.0026 0.0011 0.0582 0.3973 -0.0000 -0.1436
|
||
25 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 0.0338 -0.0255
|
||
26 N :g500 -0.0003 0.0009 -0.0001 -0.0180 0.0033 0.0000 -0.0510
|
||
27 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 0.0335 -0.0400
|
||
28 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 -0.0338 -0.0255
|
||
29 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 -0.0335 -0.0400
|
||
30 N :g500 -0.0003 0.0007 -0.0003 -0.0086 0.0008 0.0000 -0.0125
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0812 -0.0372 0.0000 -0.0021 0.0000 0.4148
|
||
2 N :s -0.5401 -0.2378 0.0000 0.2482 0.0000 0.9584
|
||
3 N :s 0.6466 0.5590 0.0000 0.3657 -0.0000 -5.2592
|
||
4 N :s -1.3094 -1.7394 -0.0000 -1.2529 0.0000 8.3267
|
||
5 N :s -0.4718 0.1088 -0.0000 0.4237 0.0000 3.0496
|
||
6 N :pz -0.3790 0.5516 -0.0000 -0.5203 0.0000 -0.0738
|
||
7 N :pz -1.4977 2.2599 -0.0000 -0.0768 0.0000 -0.1274
|
||
8 N :pz 6.5011 -8.5325 -0.0000 0.8585 -0.0000 0.3342
|
||
9 N :pz -1.2942 0.4391 -0.0000 -0.3100 -0.0000 -0.0582
|
||
10 N :dxx -0.0042 -0.0189 0.0423 -0.0390 -0.1842 -0.1706
|
||
11 N :dyy -0.0042 -0.0189 -0.0423 -0.0390 0.1842 -0.1706
|
||
12 N :dzz 0.0716 0.0692 -0.0000 0.0863 -0.0000 -0.1547
|
||
13 N :dxx 0.1557 0.1870 -0.2610 0.4565 1.2794 -0.3371
|
||
14 N :dyy 0.1557 0.1870 0.2610 0.4565 -1.2794 -0.3371
|
||
15 N :dzz -0.1623 -0.1973 -0.0000 -0.7767 0.0000 -0.5179
|
||
16 N :dxx 0.0391 -0.0444 0.1064 -0.2800 -0.2765 -1.4474
|
||
17 N :dyy 0.0391 -0.0444 -0.1064 -0.2800 0.2765 -1.4474
|
||
18 N :dzz 0.7983 0.6697 0.0000 0.4384 -0.0000 -1.4721
|
||
19 N :fxxz -0.0405 0.0518 -0.0321 -0.0041 -0.0062 0.0022
|
||
20 N :fyyz -0.0405 0.0518 0.0321 -0.0041 0.0062 0.0022
|
||
21 N :fzzz -0.0319 0.0449 0.0000 0.0041 -0.0000 0.0054
|
||
22 N :fxxz -0.6874 1.0014 0.3240 -0.0742 0.0557 -0.0770
|
||
23 N :fyyz -0.6874 1.0014 -0.3240 -0.0742 -0.0557 -0.0770
|
||
24 N :fzzz -0.7045 1.0234 0.0000 -0.0115 0.0000 0.0081
|
||
25 N :g500 -0.0020 -0.0067 0.0196 -0.0179 -0.0890 -0.0562
|
||
26 N :g500 -0.0040 -0.0135 0.0000 -0.0358 -0.0000 -0.1124
|
||
27 N :g500 0.0155 0.0187 0.0183 0.0084 -0.0838 -0.1057
|
||
28 N :g500 -0.0020 -0.0067 -0.0196 -0.0179 0.0890 -0.0562
|
||
29 N :g500 0.0155 0.0187 -0.0183 0.0084 0.0838 -0.1057
|
||
30 N :g500 0.0232 0.0250 0.0000 0.0386 -0.0000 -0.0508
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186
|
||
2 N :px -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785
|
||
3 N :px -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244
|
||
4 N :px 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130
|
||
5 N :dxz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569
|
||
6 N :dxz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552
|
||
7 N :dxz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482
|
||
8 N :fxxx 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768
|
||
9 N :fxyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768
|
||
10 N :fxzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809
|
||
11 N :fxxx 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275
|
||
12 N :fxyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275
|
||
13 N :fxzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681
|
||
14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298
|
||
15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298
|
||
16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.0320 -0.2766 -0.0000 -4.1272
|
||
2 N :px -0.2560 -0.1062 0.0000 0.5925
|
||
3 N :px 0.9875 1.1685 0.0000 5.2893
|
||
4 N :px -0.0365 -0.0126 0.0000 0.8354
|
||
5 N :dxz -0.2336 -0.1772 -0.0000 0.2197
|
||
6 N :dxz 1.7385 1.2285 0.0000 -0.8670
|
||
7 N :dxz -0.5035 -0.1425 -0.0000 0.0713
|
||
8 N :fxxx -0.0015 -0.0385 -0.0037 0.1550
|
||
9 N :fxyy -0.0015 -0.0385 0.0111 0.1550
|
||
10 N :fxzz -0.0364 0.1181 0.0000 0.0441
|
||
11 N :fxxx -0.2556 -0.1300 -0.0064 -0.5288
|
||
12 N :fxyy -0.2556 -0.1300 0.0193 -0.5288
|
||
13 N :fxzz 0.1838 -0.2029 -0.0000 -0.4676
|
||
14 N :g500 -0.1149 0.0245 -0.1417 0.0895
|
||
15 N :g500 -0.1149 0.0245 0.4250 0.0895
|
||
16 N :g500 -0.0897 -0.3154 -0.0000 0.0875
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186
|
||
2 N :py -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785
|
||
3 N :py -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244
|
||
4 N :py 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130
|
||
5 N :dyz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569
|
||
6 N :dyz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552
|
||
7 N :dyz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482
|
||
8 N :fxxy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768
|
||
9 N :fyyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768
|
||
10 N :fyzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809
|
||
11 N :fxxy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275
|
||
12 N :fyyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275
|
||
13 N :fyzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681
|
||
14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298
|
||
15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298
|
||
16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.0320 -0.2766 -0.0000 -4.1272
|
||
2 N :py -0.2560 -0.1062 0.0000 0.5925
|
||
3 N :py 0.9875 1.1685 0.0000 5.2893
|
||
4 N :py -0.0365 -0.0126 0.0000 0.8354
|
||
5 N :dyz -0.2336 -0.1772 -0.0000 0.2197
|
||
6 N :dyz 1.7385 1.2285 0.0000 -0.8670
|
||
7 N :dyz -0.5035 -0.1425 -0.0000 0.0713
|
||
8 N :fxxy -0.0015 -0.0385 0.0111 0.1550
|
||
9 N :fyyy -0.0015 -0.0385 -0.0037 0.1550
|
||
10 N :fyzz -0.0364 0.1181 0.0000 0.0441
|
||
11 N :fxxy -0.2556 -0.1300 0.0193 -0.5288
|
||
12 N :fyyy -0.2556 -0.1300 -0.0064 -0.5288
|
||
13 N :fyzz 0.1838 -0.2029 -0.0000 -0.4676
|
||
14 N :g500 -0.1149 0.0245 0.4250 0.0895
|
||
15 N :g500 -0.1149 0.0245 -0.1417 0.0895
|
||
16 N :g500 -0.0897 -0.3154 -0.0000 0.0875
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1599 0.0845 0.3685 -0.1836 0.0000 -0.6332 2.3699
|
||
2 N :dxy -0.7152 -0.5221 -2.5587 0.6928 -0.0000 2.2789 -8.7512
|
||
3 N :dxy 0.7079 0.2128 0.5530 -0.0416 0.0000 -0.2098 0.6737
|
||
4 N :fxyz -0.0016 -0.0643 0.0123 -0.0295 -0.0000 0.7968 0.2228
|
||
5 N :fxyz -0.0036 0.6480 -0.1114 0.0899 0.0000 -0.3227 -0.1045
|
||
6 N :g500 0.0677 0.0392 0.1779 -0.1485 0.2037 -0.2266 0.8729
|
||
7 N :g500 0.0677 0.0392 0.1779 -0.1485 -0.2037 -0.2266 0.8729
|
||
8 N :g500 0.0670 0.0365 0.1677 0.3604 0.0000 -0.2399 0.9281
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3261
|
||
2 N :dxy 14.0560
|
||
3 N :dxy -0.7492
|
||
5 N :fxyz 0.0134
|
||
6 N :g500 -1.5550
|
||
7 N :g500 -1.5550
|
||
8 N :g500 -1.5787
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0026 0.0284 -0.0688 0.0685 -0.0000 0.1649
|
||
2 N :s 0.0049 0.6959 -0.2362 -0.3724 0.0162 -0.0000 0.9113
|
||
3 N :s 0.0014 0.0127 -0.1068 0.4940 -1.1045 0.0000 -0.9922
|
||
4 N :s -0.0045 0.0126 -0.1913 0.6921 -1.4098 0.0000 -0.4419
|
||
5 N :s -0.0030 -0.0119 -1.6205 -2.9751 13.5952 -0.0000 0.7526
|
||
6 N :pz -0.0092 0.2180 0.3764 0.6727 0.2957 -0.0000 0.6782
|
||
7 N :pz 0.0061 -0.0031 0.1294 -0.0949 -0.2575 0.0000 0.2361
|
||
8 N :pz 0.0012 -0.0185 -0.4343 0.3345 0.8529 -0.0000 -0.2442
|
||
9 N :pz 0.0021 -0.0189 1.8766 -0.3895 -4.9823 0.0000 1.3319
|
||
10 N :dxx -0.0006 0.0023 -0.0077 0.0170 -0.0341 0.0808 -0.0356
|
||
11 N :dyy -0.0006 0.0023 -0.0077 0.0170 -0.0341 -0.0808 -0.0356
|
||
12 N :dzz -0.0009 0.0017 -0.0170 0.0316 -0.0094 0.0000 -0.0836
|
||
13 N :dxx 0.0015 -0.0015 -0.0254 0.0439 -0.0471 -0.3608 -0.1257
|
||
14 N :dyy 0.0015 -0.0015 -0.0254 0.0439 -0.0471 0.3608 -0.1257
|
||
15 N :dzz 0.0032 -0.0067 0.0549 -0.0027 -0.1774 -0.0000 0.1235
|
||
16 N :dxx 0.0005 0.0045 -0.0504 0.4113 -1.1434 0.4677 -0.6307
|
||
17 N :dyy 0.0005 0.0045 -0.0504 0.4113 -1.1434 -0.4677 -0.6307
|
||
18 N :dzz 0.0011 0.0014 -0.3239 0.7427 -0.5232 0.0000 -1.8809
|
||
19 N :fxxz -0.0002 0.0001 0.0062 -0.0056 -0.0082 0.0002 0.0142
|
||
20 N :fyyz -0.0002 0.0001 0.0062 -0.0056 -0.0082 -0.0002 0.0142
|
||
22 N :fxxz 0.0002 0.0008 0.0634 -0.0504 -0.0993 0.0032 0.1303
|
||
23 N :fyyz 0.0002 0.0008 0.0634 -0.0504 -0.0993 -0.0032 0.1303
|
||
24 N :fzzz 0.0000 0.0009 0.1013 -0.0886 -0.1891 0.0000 0.2654
|
||
25 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 0.0329 -0.0073
|
||
26 N :g500 -0.0003 0.0009 -0.0011 0.0088 -0.0262 0.0000 -0.0145
|
||
27 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 0.0336 -0.0335
|
||
28 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 -0.0329 -0.0073
|
||
29 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 -0.0336 -0.0335
|
||
30 N :g500 -0.0003 0.0006 -0.0087 0.0120 0.0039 0.0000 -0.0373
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1717 0.0410 0.0323 0.0000 0.3967
|
||
2 N :s 1.0761 0.2197 0.1227 0.0000 0.9176
|
||
3 N :s -2.4655 -1.0045 1.9093 -0.0000 -6.1299
|
||
4 N :s 1.2555 -1.2669 -3.9955 0.0000 8.6349
|
||
5 N :s 13.9047 1.0095 -7.0154 0.0000 8.8665
|
||
6 N :pz -0.2971 -0.2509 -0.5289 0.0000 -0.1854
|
||
7 N :pz -0.1750 -4.5977 0.1324 -0.0000 0.3351
|
||
8 N :pz -0.0878 19.4165 1.0886 0.0000 -2.1323
|
||
9 N :pz -4.1585 0.0382 3.0457 -0.0000 -1.6566
|
||
10 N :dxx -0.0741 -0.0059 0.0240 -0.1518 -0.1688
|
||
11 N :dyy -0.0741 -0.0059 0.0240 0.1518 -0.1688
|
||
12 N :dzz -0.0127 -0.0539 -0.0768 -0.0000 -0.1582
|
||
13 N :dxx -0.1207 -0.1294 -0.0645 1.1379 -0.4097
|
||
14 N :dyy -0.1207 -0.1294 -0.0645 -1.1379 -0.4097
|
||
15 N :dzz -0.3907 0.1362 0.8422 0.0000 -0.5947
|
||
16 N :dxx -2.0470 -0.6516 0.9751 -0.3331 -2.1542
|
||
17 N :dyy -2.0470 -0.6516 0.9751 0.3331 -2.1542
|
||
18 N :dzz -0.4243 -2.3912 -1.2464 -0.0000 -1.3942
|
||
19 N :fxxz -0.0071 -0.1026 0.0283 0.0061 0.0168
|
||
20 N :fyyz -0.0071 -0.1026 0.0283 -0.0061 0.0168
|
||
21 N :fzzz 0.0041 -0.0858 -0.0004 -0.0000 0.0186
|
||
22 N :fxxz -0.0553 -1.6915 0.1962 -0.0763 0.2508
|
||
23 N :fyyz -0.0553 -1.6915 0.1962 0.0763 0.2508
|
||
24 N :fzzz -0.2201 -2.0202 0.6828 -0.0000 0.1440
|
||
25 N :g500 -0.0285 -0.0045 0.0240 -0.0711 -0.0590
|
||
26 N :g500 -0.0571 -0.0089 0.0479 -0.0000 -0.1181
|
||
27 N :g500 -0.0351 -0.0160 -0.0011 -0.0770 -0.1148
|
||
28 N :g500 -0.0285 -0.0045 0.0240 0.0711 -0.0590
|
||
29 N :g500 -0.0351 -0.0160 -0.0011 0.0770 -0.1148
|
||
30 N :g500 0.0078 -0.0199 -0.0663 -0.0000 -0.0435
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917
|
||
2 N :px 0.0625 0.9156 1.0329 -2.6789 -0.0000 1.3721 -2.3897
|
||
3 N :px -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803
|
||
4 N :px 0.3056 1.9941 1.3131 -0.8102 -0.0000 1.1323 -0.6027
|
||
5 N :dxz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061
|
||
6 N :dxz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487
|
||
7 N :dxz 0.0099 -0.0764 -1.3645 -1.0612 -0.0000 -1.0666 -1.2198
|
||
8 N :fxxx 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679
|
||
9 N :fxyy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679
|
||
10 N :fxzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991
|
||
11 N :fxxx 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988
|
||
12 N :fxyy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988
|
||
13 N :fxzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292
|
||
14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408
|
||
15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408
|
||
16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.1589 0.0000 0.9305
|
||
2 N :px -0.6694 0.0000 -0.0785
|
||
3 N :px 2.7876 -0.0000 -1.3463
|
||
4 N :px 0.2128 -0.0000 -0.4482
|
||
5 N :dxz -0.0387 0.0000 0.8201
|
||
6 N :dxz -0.2109 -0.0000 -2.2990
|
||
7 N :dxz -1.2564 0.0000 0.7574
|
||
8 N :fxxx 0.0059 0.0112 -0.0127
|
||
9 N :fxyy 0.0059 -0.0337 -0.0127
|
||
10 N :fxzz -0.0707 -0.0000 -0.1122
|
||
11 N :fxxx -0.3923 0.0034 0.1324
|
||
12 N :fxyy -0.3923 -0.0101 0.1324
|
||
13 N :fxzz 0.6639 0.0000 -0.1341
|
||
14 N :g500 -0.0211 -0.1467 0.0663
|
||
15 N :g500 -0.0211 0.4402 0.0663
|
||
16 N :g500 -0.0044 0.0000 0.4342
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917
|
||
2 N :py 0.0625 0.9156 1.0329 -2.6789 0.0000 1.3721 -2.3897
|
||
3 N :py -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803
|
||
4 N :py 0.3056 1.9941 1.3131 -0.8102 0.0000 1.1323 -0.6027
|
||
5 N :dyz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061
|
||
6 N :dyz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487
|
||
7 N :dyz 0.0099 -0.0764 -1.3645 -1.0612 0.0000 -1.0666 -1.2198
|
||
8 N :fxxy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679
|
||
9 N :fyyy 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679
|
||
10 N :fyzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991
|
||
11 N :fxxy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988
|
||
12 N :fyyy 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988
|
||
13 N :fyzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292
|
||
14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408
|
||
15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408
|
||
16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.1589 -0.0000 0.9305
|
||
2 N :py -0.6694 0.0000 -0.0785
|
||
3 N :py 2.7876 0.0000 -1.3463
|
||
4 N :py 0.2128 -0.0000 -0.4482
|
||
5 N :dyz -0.0387 0.0000 0.8201
|
||
6 N :dyz -0.2109 -0.0000 -2.2990
|
||
7 N :dyz -1.2564 0.0000 0.7574
|
||
8 N :fxxy 0.0059 -0.0337 -0.0127
|
||
9 N :fyyy 0.0059 0.0112 -0.0127
|
||
10 N :fyzz -0.0707 -0.0000 -0.1122
|
||
11 N :fxxy -0.3923 -0.0101 0.1324
|
||
12 N :fyyy -0.3923 0.0034 0.1324
|
||
13 N :fyzz 0.6639 -0.0000 -0.1341
|
||
14 N :g500 -0.0211 0.4402 0.0663
|
||
15 N :g500 -0.0211 -0.1467 0.0663
|
||
16 N :g500 -0.0044 0.0000 0.4342
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1617 0.3036 -0.0717 0.0000 0.4505 -0.1852 1.8036
|
||
2 N :dxy -0.7216 -2.2758 0.5247 -0.0000 -1.7753 0.5894 -5.2972
|
||
3 N :dxy 0.9354 0.6662 -0.4442 0.0000 0.2293 -0.2265 0.6022
|
||
4 N :fxyz 0.0005 -0.0123 -0.0790 -0.0000 -0.2325 -0.8311 -0.0402
|
||
5 N :fxyz 0.0064 0.1527 0.9187 0.0000 -0.0712 0.5921 0.0618
|
||
6 N :g500 0.0658 0.1421 -0.0333 0.2045 0.1045 -0.0238 0.5066
|
||
7 N :g500 0.0658 0.1421 -0.0333 -0.2045 0.1045 -0.0238 0.5066
|
||
8 N :g500 0.0672 0.1541 -0.0175 0.0000 0.6481 -0.2361 0.3872
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.1200
|
||
2 N :dxy 17.0407
|
||
3 N :dxy -1.1578
|
||
4 N :fxyz -0.0173
|
||
5 N :fxyz -0.0173
|
||
6 N :g500 -1.8568
|
||
7 N :g500 -1.8568
|
||
8 N :g500 -1.7914
|
||
|
||
Total CPU time used in SIRIUS : 0.60 seconds
|
||
Total wall time used in SIRIUS : 0.29 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 13:31:18 2020
|
||
Host name : nazare054.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 : -109.3460334705091697
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3439636578701482
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3712616681330303
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3795018783624897
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3795544175189605
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3795884324939323
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3796046967065791
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3796109455430638
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3796123070451216
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3796115934311644
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3796116835652157
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3796115788881735
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3796115753801956
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.379611575380
|
||
Final 2-norm of the CC vector function: 1.26741246D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
|
||
Total MP2 energy: -109.3460334705
|
||
|
||
Total CC2 energy: -109.3796115754
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5432054209 14.7813714137
|
||
2 0.6442998112 17.5322897087
|
||
3 0.6510002918 17.7146190610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.836406154456185
|
||
@@ 1 2 -108.735311764188651
|
||
@@ 1 3 -108.728611283578374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6589 %
|
||
|
||
Double Excitation Contribution : 7.3411 %
|
||
|
||
||T1||/||T2|| : 3.5527
|
||
|
||
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 | | 0.944552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | 0.062027 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117295 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.192519
|
||
|
||
Printed all double excitations greater than 0.054189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8829 %
|
||
|
||
Double Excitation Contribution : 7.1171 %
|
||
|
||
||T1||/||T2|| : 3.6126
|
||
|
||
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 | | -0.675146 |
|
||
| 3 3 | 1 1 | 97 | | 0.675146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.109881 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.089375 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.109881 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.089375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.192752
|
||
|
||
Printed all double excitations greater than 0.053356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0756 %
|
||
|
||
Double Excitation Contribution : 9.9244 %
|
||
|
||
||T1||/||T2|| : 3.0127
|
||
|
||
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 | | 0.383065 |
|
||
| 2 2 | 1 1 | 82 | | 0.520569 |
|
||
| 3 3 | 1 1 | 97 | | 0.520569 |
|
||
| 5 5 | 1 2 | 140 | | 0.433014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.084688 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.068479 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.141915 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.084688 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.068479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.189816
|
||
|
||
Printed all double excitations greater than 0.063006
|
||
|
||
--------------------------
|
||
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 0.5210342933 14.1780643423
|
||
2 0.6123942134 16.6640942299
|
||
3 0.6418856143 17.4665960705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.858577282053702
|
||
@@ 1 2 -108.767217361938052
|
||
@@ 1 3 -108.737725961045669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9776 % / 1.6646 %
|
||
|
||
||T1||/||T2|| : 6.0701
|
||
|
||
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 | | 0.961863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.044150 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.044150 |
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.037033 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057503 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197340
|
||
|
||
|
||
Printed all double excitations greater than 0.032510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0950 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3444 % / 1.5607 %
|
||
|
||
||T1||/||T2|| : 5.7812
|
||
|
||
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 | | -0.428544 |
|
||
| 3 3 | 1 1 | 97 | | -0.428544 |
|
||
| 5 5 | 1 2 | 140 | | 0.684213 |
|
||
| 5 5 | 2 2 | 141 | | 0.282464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.037624 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.048263 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.050482 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.037624 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.048263 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.050482 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.044902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
|
||
Printed all double excitations greater than 0.034088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3577 % / 1.9757 %
|
||
|
||
||T1||/||T2|| : 6.4697
|
||
|
||
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 | | -0.692096 |
|
||
| 3 3 | 1 1 | 97 | | 0.692096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.030618 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.093631 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.038019 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.038019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.197653
|
||
|
||
|
||
Printed all double excitations greater than 0.030551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4557837939 12.4025079327
|
||
2 0.5728396620 15.5877601334
|
||
3 0.6269018072 17.0588659368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.923827781471331
|
||
@@ 2 2 -108.806771913379279
|
||
@@ 2 3 -108.752709768212299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9664 %
|
||
|
||
Double Excitation Contribution : 17.0336 %
|
||
|
||
||T1||/||T2|| : 2.2070
|
||
|
||
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 | | 0.883426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.097076 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.130625 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.231316 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.189305 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.096953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.182172
|
||
|
||
Printed all double excitations greater than 0.082543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8532 %
|
||
|
||
Double Excitation Contribution : 4.1468 %
|
||
|
||
||T1||/||T2|| : 4.8078
|
||
|
||
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 | | 0.971591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.070092 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050418 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.047735 |
|
||
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.042396 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.054826 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.051877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195809
|
||
|
||
Printed all double excitations greater than 0.040727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9316 %
|
||
|
||
Double Excitation Contribution : 7.0684 %
|
||
|
||
||T1||/||T2|| : 3.6259
|
||
|
||
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 | | 0.927819 |
|
||
| 6 5 | 1 2 | 97 | | 0.218221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.066888 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.076280 |
|
||
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.063320 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.103051 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.100931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.192802
|
||
|
||
Printed all double excitations greater than 0.053173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3874637047 10.5434237369
|
||
2 0.5550380807 15.1033544645
|
||
3 0.6193635512 16.8537395585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.992147870647258
|
||
@@ 2 2 -108.824573494702051
|
||
@@ 2 3 -108.760248024138889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9264 % / 2.7207 %
|
||
|
||
||T1||/||T2|| : 5.1399
|
||
|
||
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 | | 0.965160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.044658 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.066462 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.065224 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084627 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
|
||
Printed all double excitations greater than 0.038195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4052 % / 0.8731 %
|
||
|
||
||T1||/||T2|| : 8.7879
|
||
|
||
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 | | 0.966116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024432 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | -0.023108 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | 0.023060 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | -0.024352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9183 % / 2.0377 %
|
||
|
||
||T1||/||T2|| : 5.7298
|
||
|
||
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 | | 0.950644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.038747 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.040774 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.045832 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.039294 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.051174 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.052562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.197022
|
||
|
||
|
||
Printed all double excitations greater than 0.034386
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4557837939 12.4025079327
|
||
2 0.5728396620 15.5877601334
|
||
3 0.6269018072 17.0588659368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.923827781471331
|
||
@@ 3 2 -108.806771913379279
|
||
@@ 3 3 -108.752709768212611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9664 %
|
||
|
||
Double Excitation Contribution : 17.0336 %
|
||
|
||
||T1||/||T2|| : 2.2070
|
||
|
||
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 | | 0.883426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.097076 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.189305 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.096953 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.231316 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.130625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.182172
|
||
|
||
Printed all double excitations greater than 0.082543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8532 %
|
||
|
||
Double Excitation Contribution : 4.1468 %
|
||
|
||
||T1||/||T2|| : 4.8078
|
||
|
||
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 | | 0.971591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050418 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.070092 |
|
||
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.042396 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.047735 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.051877 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.054826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195809
|
||
|
||
Printed all double excitations greater than 0.040727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9316 %
|
||
|
||
Double Excitation Contribution : 7.0684 %
|
||
|
||
||T1||/||T2|| : 3.6259
|
||
|
||
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 | | 0.927819 |
|
||
| 7 5 | 1 2 | 97 | | 0.218221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.076280 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.066888 |
|
||
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.063320 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.100931 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.103051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.192802
|
||
|
||
Printed all double excitations greater than 0.053173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3874637047 10.5434237369
|
||
2 0.5550380807 15.1033544645
|
||
3 0.6193635512 16.8537395585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.992147870647244
|
||
@@ 3 2 -108.824573494702065
|
||
@@ 3 3 -108.760248024139202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9264 % / 2.7207 %
|
||
|
||
||T1||/||T2|| : 5.1399
|
||
|
||
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 | | 0.965160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.044658 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084627 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.049032 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.066462 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.065224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.196319
|
||
|
||
|
||
Printed all double excitations greater than 0.038195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4052 % / 0.8731 %
|
||
|
||
||T1||/||T2|| : 8.7879
|
||
|
||
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 | | 0.966116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024432 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | -0.024352 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | -0.023108 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | -0.023060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9183 % / 2.0377 %
|
||
|
||
||T1||/||T2|| : 5.7298
|
||
|
||
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 | | 0.950644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.038747 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.040774 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.039294 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.045832 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.052562 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.051174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.197022
|
||
|
||
|
||
Printed all double excitations greater than 0.034386
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
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 0.6442989169 17.5322653750
|
||
2 0.6509103921 17.7121727660
|
||
3 0.9554660626 25.9995541301
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.735312658435419
|
||
@@ 4 2 -108.728701183269294
|
||
@@ 4 3 -108.424145512740182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3565 %
|
||
|
||
Double Excitation Contribution : 9.6435 %
|
||
|
||
||T1||/||T2|| : 3.0610
|
||
|
||
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 | | 0.665906 |
|
||
| 3 2 | 1 1 | 25 | | 0.665897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.117126 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.063775 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.099659 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.117128 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.099661 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.063776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.190112
|
||
|
||
Printed all double excitations greater than 0.062108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2723 %
|
||
|
||
Double Excitation Contribution : 8.7277 %
|
||
|
||
||T1||/||T2|| : 3.2339
|
||
|
||
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 | | -0.669438 |
|
||
| 3 2 | 1 1 | 25 | | 0.669442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.101715 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.101714 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.101714 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.101714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.191073
|
||
|
||
Printed all double excitations greater than 0.059085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.2998 %
|
||
|
||
Double Excitation Contribution : 74.7002 %
|
||
|
||
||T1||/||T2|| : 0.5820
|
||
|
||
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 | | 0.126225 |
|
||
| 2 3 | 2 1 | 41 | | -0.320232 |
|
||
| 3 2 | 1 1 | 25 | | 0.126227 |
|
||
| 3 2 | 2 1 | 26 | | -0.320236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.452336 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.404004 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.452322 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.404005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.100598
|
||
|
||
Printed all double excitations greater than 0.172859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
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 0.6418860173 17.4666070359
|
||
2 0.6506378763 17.7047572334
|
||
3 0.9557346700 26.0068633090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.737725558073777
|
||
@@ 4 2 -108.728973699085245
|
||
@@ 4 3 -108.423876905349843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3577 % / 1.9757 %
|
||
|
||
||T1||/||T2|| : 6.4697
|
||
|
||
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 | | 0.692087 |
|
||
| 3 2 | 1 1 | 25 | | 0.692106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.051301 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.042334 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.051299 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.042332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.197653
|
||
|
||
|
||
Printed all double excitations greater than 0.030550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3719 % / 2.3731 %
|
||
|
||
||T1||/||T2|| : 5.9523
|
||
|
||
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 | | 0.691047 |
|
||
| 3 2 | 1 1 | 25 | | -0.691024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.061666 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.033377 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.043292 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.061667 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.043293 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.033378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.197236
|
||
|
||
|
||
Printed all double excitations greater than 0.033136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.8156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4126 % / 28.7718 %
|
||
|
||
||T1||/||T2|| : 1.5577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 41 | | -0.427865 |
|
||
| 3 2 | 2 1 | 26 | | -0.427864 |
|
||
| 4 1 | 1 3 | 17 | | -0.536505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.282618 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.243985 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.282611 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.243993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.168304
|
||
|
||
|
||
Printed all double excitations greater than 0.108045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2700703757 7.3489887557
|
||
2 0.3797964861 10.3347881044
|
||
3 0.5291605102 14.3991899525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.109541199723012
|
||
@@ 5 2 -108.999815089297513
|
||
@@ 5 3 -108.850451065153834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0297 %
|
||
|
||
Double Excitation Contribution : 2.9703 %
|
||
|
||
||T1||/||T2|| : 5.7155
|
||
|
||
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 | | -0.690175 |
|
||
| 7 3 | 1 1 | 101 | | 0.690175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.042120 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.042120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.034469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2526 %
|
||
|
||
Double Excitation Contribution : 3.7474 %
|
||
|
||
||T1||/||T2|| : 5.0681
|
||
|
||
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 | | -0.460157 |
|
||
| 5 1 | 2 3 | 58 | | -0.349545 |
|
||
| 6 2 | 1 1 | 85 | | 0.549878 |
|
||
| 7 3 | 1 1 | 101 | | 0.549878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.049888 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.049888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.196217
|
||
|
||
Printed all double excitations greater than 0.038716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4295 %
|
||
|
||
Double Excitation Contribution : 6.5705 %
|
||
|
||
||T1||/||T2|| : 3.7709
|
||
|
||
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 | | 0.870653 |
|
||
| 6 2 | 1 1 | 85 | | 0.241650 |
|
||
| 7 3 | 1 1 | 101 | | 0.241650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.082815 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105140 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.193318
|
||
|
||
Printed all double excitations greater than 0.051266
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1581347592 4.3030656890
|
||
2 0.2023805853 5.5070558640
|
||
3 0.4224929644 11.4966183792
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.221476816199782
|
||
@@ 5 2 -109.177230990053388
|
||
@@ 5 3 -108.957118611020277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2279 % / 0.4329 %
|
||
|
||
||T1||/||T2|| : 12.2608
|
||
|
||
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 | | 0.690379 |
|
||
| 7 3 | 1 1 | 101 | | 0.690379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003765 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003439 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007074 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006314 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005881 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004340 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003439 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004340 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007074 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.006314 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005881 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003765 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.006829 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008369 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012041 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.006776 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007612 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003287 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003262 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014176 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003287 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003262 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003521 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003492 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003607 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.010754 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012041 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011277 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006776 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008258 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007612 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.004262 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.014176 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006829 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008369 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007680 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005776 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003484 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003484 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003500 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008801 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003792 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003624 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005640 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008801 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.005640 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003483 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003452 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005261 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003483 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007849 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006039 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.007004 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005346 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005379 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004154 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008862 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006279 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006822 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003640 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003958 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.004033 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008862 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006279 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003500 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008801 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.005640 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008801 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003792 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003624 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005640 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003452 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005261 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003483 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003483 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008862 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006279 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005346 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006039 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.007004 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005379 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006822 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003640 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003958 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.004033 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006279 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007849 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004154 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008862 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010754 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011277 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008258 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.004262 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007680 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005776 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003521 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003492 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
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 : 5.5071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.5291 %
|
||
|
||
||T1||/||T2|| : 11.8931
|
||
|
||
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 | | 0.694041 |
|
||
| 7 3 | 1 1 | 101 | | -0.694041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003466 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003459 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007253 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006570 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.006005 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004650 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003459 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004650 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007253 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006570 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.006005 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003466 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007140 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008490 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.012049 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013228 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.009107 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004989 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009146 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006735 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004107 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003668 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004081 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004410 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014620 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004107 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004081 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004410 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.011513 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012049 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007982 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013228 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007712 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.009107 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004989 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.014620 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007140 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008490 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009146 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006735 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003668 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003499 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008685 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003985 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003744 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005613 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003569 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005132 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008758 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.005985 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.007327 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005627 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005322 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003355 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003602 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004577 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008553 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006164 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003499 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008685 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003985 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003744 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005613 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003569 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005132 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005627 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005985 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.007327 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005322 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003355 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006164 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008758 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003602 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004577 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008553 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004811 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004180 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004086 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004695 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004274 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004811 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004180 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.011513 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007982 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007712 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004086 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004695 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5336 % / 1.0656 %
|
||
|
||
||T1||/||T2|| : 7.8442
|
||
|
||
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 | | 0.849512 |
|
||
| 5 1 | 2 3 | 58 | | 0.474225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.042919 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.042919 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034379 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2365967118 6.4381240267
|
||
2 0.4965448891 13.5116737561
|
||
3 0.6622605447 18.0210261287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.143014863613857
|
||
@@ 6 2 -108.883066686233263
|
||
@@ 6 3 -108.717351030690324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9045 %
|
||
|
||
Double Excitation Contribution : 6.0955 %
|
||
|
||
||T1||/||T2|| : 3.9250
|
||
|
||
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 | | 0.956696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.071979 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.104915 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193809
|
||
|
||
Printed all double excitations greater than 0.049378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1509 %
|
||
|
||
Double Excitation Contribution : 2.8491 %
|
||
|
||
||T1||/||T2|| : 5.8394
|
||
|
||
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 | | 0.876766 |
|
||
| 5 2 | 2 1 | 50 | | 0.409375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.035309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.197130
|
||
|
||
Printed all double excitations greater than 0.033759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1636 %
|
||
|
||
Double Excitation Contribution : 5.8364 %
|
||
|
||
||T1||/||T2|| : 4.0167
|
||
|
||
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 | | -0.389832 |
|
||
| 5 2 | 2 1 | 50 | | 0.879508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.088897 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.055443 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.099745 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.053102 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194076
|
||
|
||
Printed all double excitations greater than 0.048317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2015479365 5.4843983360
|
||
2 0.4531115837 12.3297933930
|
||
3 0.6527905902 17.7633355573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.178063638912249
|
||
@@ 6 2 -108.926499991719439
|
||
@@ 6 3 -108.726820985225970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5203 % / 1.1467 %
|
||
|
||
||T1||/||T2|| : 7.6802
|
||
|
||
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 | | 0.977114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.025888 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028814 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051442 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040309 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198326
|
||
|
||
|
||
Printed all double excitations greater than 0.025823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 0.5771 %
|
||
|
||
||T1||/||T2|| : 11.4028
|
||
|
||
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 | | 0.847191 |
|
||
| 5 2 | 2 1 | 50 | | 0.467805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004682 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012715 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003840 |
|
||
| 5 2 1 1 | 10 5 3 2 | 66 20 | (-) 3296 | -0.003545 |
|
||
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.005112 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.009516 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007430 |
|
||
| 6 2 2 1 | 7 5 1 2 | 91 20 | (-) 3321 | -0.003545 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006256 |
|
||
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004120 |
|
||
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006350 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007171 |
|
||
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.004792 |
|
||
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.003575 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007171 |
|
||
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | 0.003575 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009063 |
|
||
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.006752 |
|
||
| 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | -0.003943 |
|
||
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | 0.003822 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004122 |
|
||
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.003899 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007197 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.004320 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.005207 |
|
||
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003965 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005477 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007363 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.011611 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.011672 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.008309 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.010560 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005042 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.004747 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.008925 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | -0.003939 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.005878 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008805 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.004419 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.005955 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.011616 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.008681 |
|
||
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004939 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.015829 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004377 |
|
||
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003819 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.003726 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.003900 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.004353 |
|
||
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004180 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004008 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003708 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010023 |
|
||
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.005929 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.009276 |
|
||
| 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | 0.003999 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | -0.004391 |
|
||
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | -0.004024 |
|
||
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004425 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.004886 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.005053 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.006157 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.007116 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.008009 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.005262 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.004755 |
|
||
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.007268 |
|
||
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.007186 |
|
||
| 6 1 1 1 | 5 20 1 3 | 5 74 | (+) 27367 | -0.003808 |
|
||
| 6 1 1 1 | 6 20 1 3 | 6 74 | (-) 27368 | 0.003624 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005924 |
|
||
| 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.003542 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003773 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.003857 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.009676 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003687 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004435 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.005086 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.005792 |
|
||
| 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | -0.003813 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004192 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.005348 |
|
||
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | -0.003635 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.009010 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.005248 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007227 |
|
||
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | -0.004193 |
|
||
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003876 |
|
||
| 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.004471 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | 0.004227 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005639 |
|
||
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | -0.004523 |
|
||
| 8 1 3 1 | 6 23 1 3 | 82 77 | (+) 27786 | -0.003557 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.004668 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.005603 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.004806 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.005416 |
|
||
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.003788 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.004507 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003917 |
|
||
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.004401 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004331 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.004399 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004331 |
|
||
| 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | 0.003519 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.007068 |
|
||
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | -0.004002 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004435 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | -0.005689 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.003803 |
|
||
| 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003578 |
|
||
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.005017 |
|
||
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.005027 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.007379 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005150 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010752 |
|
||
| 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.003942 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004221 |
|
||
| 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.003580 |
|
||
| 4 3 5 1 | 6 8 2 3 | 70 38 | (-) 48792 | -0.003517 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003879 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.007013 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.004494 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003848 |
|
||
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.003494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5994 % / 1.3837 %
|
||
|
||
||T1||/||T2|| : 7.0303
|
||
|
||
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 | | -0.469668 |
|
||
| 5 2 | 2 1 | 50 | | 0.836702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.039145 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.044496 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.028580 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.038980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198007
|
||
|
||
|
||
Printed all double excitations greater than 0.028165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2365967118 6.4381240267
|
||
2 0.4965448891 13.5116737561
|
||
3 0.6622605447 18.0210261287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.143014863613857
|
||
@@ 7 2 -108.883066686233278
|
||
@@ 7 3 -108.717351030690324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9045 %
|
||
|
||
Double Excitation Contribution : 6.0955 %
|
||
|
||
||T1||/||T2|| : 3.9250
|
||
|
||
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 | | 0.956696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.071979 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126412 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.104915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193809
|
||
|
||
Printed all double excitations greater than 0.049378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1509 %
|
||
|
||
Double Excitation Contribution : 2.8491 %
|
||
|
||
||T1||/||T2|| : 5.8394
|
||
|
||
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 | | 0.876766 |
|
||
| 5 3 | 2 1 | 58 | | 0.409375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.035309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.197130
|
||
|
||
Printed all double excitations greater than 0.033759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1636 %
|
||
|
||
Double Excitation Contribution : 5.8364 %
|
||
|
||
||T1||/||T2|| : 4.0167
|
||
|
||
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 | | -0.389832 |
|
||
| 5 3 | 2 1 | 58 | | 0.879508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.099745 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.053102 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.088897 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.055443 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194076
|
||
|
||
Printed all double excitations greater than 0.048317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2015479365 5.4843983360
|
||
2 0.4531115837 12.3297933930
|
||
3 0.6527905902 17.7633355573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.178063638912235
|
||
@@ 7 2 -108.926499991719439
|
||
@@ 7 3 -108.726820985225970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5203 % / 1.1467 %
|
||
|
||
||T1||/||T2|| : 7.6802
|
||
|
||
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 | | 0.977114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.025888 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028814 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040309 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040240 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198326
|
||
|
||
|
||
Printed all double excitations greater than 0.025823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 0.5771 %
|
||
|
||
||T1||/||T2|| : 11.4028
|
||
|
||
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 | | 0.847191 |
|
||
| 5 3 | 2 1 | 58 | | 0.467805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004682 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012715 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003840 |
|
||
| 5 3 1 1 | 8 5 3 2 | 64 20 | (-) 3294 | -0.003545 |
|
||
| 5 3 1 1 | 18 5 3 2 | 74 20 | (-) 3304 | 0.003545 |
|
||
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.005112 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.009516 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007430 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006256 |
|
||
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004120 |
|
||
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006350 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007171 |
|
||
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | 0.003575 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007171 |
|
||
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.004792 |
|
||
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.003575 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009063 |
|
||
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.006752 |
|
||
| 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | -0.003943 |
|
||
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | 0.003822 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.004353 |
|
||
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004180 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | -0.003939 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.005878 |
|
||
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003965 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.004419 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.005955 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.011616 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.008681 |
|
||
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004939 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.015829 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004377 |
|
||
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003819 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008805 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.003726 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.005207 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007363 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.011672 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.010560 |
|
||
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.004747 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.004494 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.008925 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004122 |
|
||
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.003899 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007197 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004435 |
|
||
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.003803 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004008 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003708 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010023 |
|
||
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.005929 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.009676 |
|
||
| 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.004471 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004331 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003687 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004435 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.005086 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.005792 |
|
||
| 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | -0.003813 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004192 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.008009 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.005262 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.004755 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.007268 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.007068 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.009010 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | 0.004002 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.005248 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.005348 |
|
||
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | -0.003635 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007227 |
|
||
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | -0.004193 |
|
||
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | -0.004523 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003578 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003876 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | 0.004227 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005639 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.004507 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003917 |
|
||
| 8 2 2 2 | 2 8 1 1 | 50 89 | (+) 37102 | -0.003557 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.004668 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.005603 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.004806 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.005416 |
|
||
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.003788 |
|
||
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.007186 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.005017 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005924 |
|
||
| 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.003542 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004331 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.004399 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | 0.005689 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | -0.004391 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.009276 |
|
||
| 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | 0.003999 |
|
||
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | -0.004024 |
|
||
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004425 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.004886 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.005053 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.006157 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.007116 |
|
||
| 3 2 5 2 | 3 4 1 1 | 87 85 | (+) 36683 | -0.003808 |
|
||
| 3 2 5 2 | 4 4 1 1 | 88 85 | (-) 36684 | 0.003624 |
|
||
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.004401 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003773 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.003857 |
|
||
| 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | 0.003519 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003848 |
|
||
| 8 1 1 2 | 1 19 3 1 | 17 64 | (-) 50611 | -0.003517 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.007379 |
|
||
| 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.003580 |
|
||
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.003900 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005150 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010752 |
|
||
| 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.003942 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004221 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003879 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.007013 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.004320 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003965 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.005027 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005477 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.011611 |
|
||
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.008309 |
|
||
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.003494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5994 % / 1.3837 %
|
||
|
||
||T1||/||T2|| : 7.0303
|
||
|
||
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 | | -0.469668 |
|
||
| 5 3 | 2 1 | 58 | | 0.836702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.038980 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.044496 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.039145 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.028580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198007
|
||
|
||
|
||
Printed all double excitations greater than 0.028165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2424842666 6.5983325430
|
||
2 0.2700704338 7.3489903371
|
||
3 0.7578257490 20.6214876200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.137127308790468
|
||
@@ 8 2 -109.109541141608503
|
||
@@ 8 3 -108.621785826387878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5141 %
|
||
|
||
Double Excitation Contribution : 2.4859 %
|
||
|
||
||T1||/||T2|| : 6.2631
|
||
|
||
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 | | -0.690328 |
|
||
| 7 2 | 1 1 | 25 | | 0.690331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | -0.006813 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009602 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | 0.006811 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009602 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | 0.006978 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.014543 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.013455 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.011963 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | -0.006978 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.014542 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.013455 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.011963 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010873 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008411 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010271 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008405 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008494 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006312 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006312 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.028908 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.020567 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.018051 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008267 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008251 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.025188 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.024326 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.017986 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008181 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008251 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008700 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006432 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008491 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.025189 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.024327 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.017986 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008181 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008251 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.028907 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.020567 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.018051 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008266 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008251 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008702 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006432 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010272 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008405 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010872 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008411 |
|
||
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006389 |
|
||
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006388 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.007163 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018592 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011607 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.018591 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011607 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007499 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010643 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.006899 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.006898 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006663 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006662 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006851 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006851 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018537 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018537 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012759 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.012759 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.007163 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.018591 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011607 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018591 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011607 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.006898 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007501 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010643 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.006899 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018536 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006851 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006662 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006662 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006851 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.012759 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012759 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018536 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008492 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.008251 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010353 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006897 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010954 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.006417 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006903 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006439 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008701 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.006432 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006708 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009686 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008251 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007059 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008492 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009686 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008251 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006439 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008701 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.008251 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.006432 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006709 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010956 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006903 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007060 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010355 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006897 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.006418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197498
|
||
|
||
Printed all double excitations greater than 0.006307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0298 %
|
||
|
||
Double Excitation Contribution : 2.9702 %
|
||
|
||
||T1||/||T2|| : 5.7155
|
||
|
||
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 | | 0.690175 |
|
||
| 7 2 | 1 1 | 25 | | 0.690174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.042120 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.042120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.034469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1089 %
|
||
|
||
Double Excitation Contribution : 5.8911 %
|
||
|
||
||T1||/||T2|| : 3.9969
|
||
|
||
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 | | 0.676909 |
|
||
| 7 2 | 2 1 | 26 | | 0.676845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.064502 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.074955 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.074944 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.064515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194020
|
||
|
||
Printed all double excitations greater than 0.048543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2023794023 5.5070236729
|
||
2 0.2400573351 6.5322923788
|
||
3 0.7540829984 20.5196421952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.177232173053241
|
||
@@ 8 2 -109.139554240244365
|
||
@@ 8 3 -108.625528576998207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.5291 %
|
||
|
||
||T1||/||T2|| : 11.8929
|
||
|
||
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 | | 0.694035 |
|
||
| 7 2 | 1 1 | 25 | | 0.694049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003460 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004650 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003461 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004650 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003466 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.007253 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.006570 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.006006 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003466 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.007253 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.006570 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.006005 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004079 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003391 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005309 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004261 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.012150 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009447 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008171 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | (-) 5908 | -0.003452 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014515 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.010921 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009428 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004331 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.011513 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014518 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007983 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.010922 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009428 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004331 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.012148 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009447 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008170 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | (-) 7043 | -0.003452 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005308 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004261 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004080 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003391 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003499 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008685 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.005613 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003985 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003745 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003568 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005131 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008759 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.005986 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.007327 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005627 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005323 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003354 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003602 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004576 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004695 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008554 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006165 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003499 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003985 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003745 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008685 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.005613 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003569 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005132 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008554 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005627 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.005986 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.007327 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005322 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003354 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006165 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008759 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003602 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004576 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004695 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004811 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004180 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004086 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003682 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005220 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004274 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003366 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004811 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004180 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003368 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004274 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.011512 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007982 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004086 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005220 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.7090 %
|
||
|
||
||T1||/||T2|| : 10.3925
|
||
|
||
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 | | 0.695722 |
|
||
| 7 2 | 1 1 | 25 | | -0.695715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.020933 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.020933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3776 % / 1.2855 %
|
||
|
||
||T1||/||T2|| : 7.6894
|
||
|
||
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 | | 0.688336 |
|
||
| 7 2 | 2 1 | 26 | | 0.688341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.028132 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.033291 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.033286 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.028136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198330
|
||
|
||
|
||
Printed all double excitations greater than 0.025792
|
||
|
||
|
||
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 : -109.3796115753801956
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1942115279635459
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2628943997071929
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2678050299259240
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2727535129114500
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2741917838892931
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2745204652051569
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2746201204379304
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2746521948459701
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2746531578781628
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2746532870653908
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2746535451760650
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2746535466248616
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.274653546625
|
||
Final 2-norm of the CC vector function: 1.86053783D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
|
||
Total RSTAR energy: -109.3796115754
|
||
|
||
Total CCSD energy: -109.2746535466
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.3578068896 9.7364207449
|
||
2 0.4916230811 13.3777445452
|
||
3 0.4976304033 13.5412120977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.916846657062294
|
||
@@ 1 2 -108.783030465563357
|
||
@@ 1 3 -108.777023143363650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4871 %
|
||
|
||
Double Excitation Contribution : 98.5129 %
|
||
|
||
||T1||/||T2|| : 0.1229
|
||
|
||
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 | | -0.072247 |
|
||
| 2 2 | 2 1 | 83 | | -0.026958 |
|
||
| 3 3 | 1 1 | 97 | | -0.072247 |
|
||
| 3 3 | 2 1 | 98 | | -0.026958 |
|
||
| 5 5 | 1 2 | 140 | | -0.031248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.383699 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.383699 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.752546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
Printed all single excitations greater than 0.024389
|
||
|
||
Printed all double excitations greater than 0.198507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0031 %
|
||
|
||
Double Excitation Contribution : 79.9969 %
|
||
|
||
||T1||/||T2|| : 0.5000
|
||
|
||
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 | | -0.298350 |
|
||
| 3 3 | 1 1 | 97 | | 0.298350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.535761 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.535761 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.200108 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.200108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9122
|
||
|
||
Printed all single excitations greater than 0.089450
|
||
|
||
Printed all double excitations greater than 0.178882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1885 %
|
||
|
||
Double Excitation Contribution : 98.8115 %
|
||
|
||
||T1||/||T2|| : 0.1097
|
||
|
||
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 | | -0.071430 |
|
||
| 3 3 | 1 1 | 97 | | 0.071430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.640860 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.640860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9119
|
||
|
||
Printed all single excitations greater than 0.021804
|
||
|
||
Printed all double excitations greater than 0.198808
|
||
|
||
--------------------------
|
||
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 0.3563641542 9.6971619175
|
||
2 0.5305909423 14.4381139892
|
||
3 0.5350686571 14.5599588076
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.918289392463691
|
||
@@ 1 2 -108.744062604326118
|
||
@@ 1 3 -108.739584889503391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0783 % / 99.5116 %
|
||
|
||
||T1||/||T2|| : 0.0642
|
||
|
||
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 | | 0.040219 |
|
||
| 3 3 | 1 1 | 97 | | -0.040219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.968004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.012808
|
||
|
||
|
||
Printed all double excitations greater than 0.199589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3334 % / 1.3147 %
|
||
|
||
||T1||/||T2|| : 7.7251
|
||
|
||
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 | | 0.962425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.027192 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.040531 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.040531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.7693 %
|
||
|
||
Double Excitation Contribution (+/-): 5.6927 % / 55.5380 %
|
||
|
||
||T1||/||T2|| : 0.7957
|
||
|
||
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 | | -0.423524 |
|
||
| 3 3 | 1 1 | 97 | | 0.423524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.708186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9275
|
||
|
||
|
||
Printed all single excitations greater than 0.124530
|
||
|
||
|
||
Printed all double excitations greater than 0.156500
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4103494362 11.1661761694
|
||
2 0.5262794901 14.3207934064
|
||
3 0.5382646175 14.6469253132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.864304110401079
|
||
@@ 2 2 -108.748374056544932
|
||
@@ 2 3 -108.736388929131209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.4390 %
|
||
|
||
Double Excitation Contribution : 51.5610 %
|
||
|
||
||T1||/||T2|| : 0.9693
|
||
|
||
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 | | 0.676672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.536551 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.177901 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.363336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.139196
|
||
|
||
Printed all double excitations greater than 0.143612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8353 %
|
||
|
||
Double Excitation Contribution : 60.1647 %
|
||
|
||
||T1||/||T2|| : 0.8137
|
||
|
||
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 | | 0.164900 |
|
||
| 6 5 | 1 2 | 97 | | 0.598019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.203559 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.409012 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.534287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.126230
|
||
|
||
Printed all double excitations greater than 0.155132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3107 %
|
||
|
||
Double Excitation Contribution : 9.6893 %
|
||
|
||
||T1||/||T2|| : 3.0530
|
||
|
||
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 | | 0.923082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.150213 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.063274 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.146110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.190064
|
||
|
||
Printed all double excitations greater than 0.062255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3735229296 10.1640759489
|
||
2 0.4221938984 11.4884803815
|
||
3 0.4835132767 13.1570655427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.901130617013337
|
||
@@ 2 2 -108.852459648186127
|
||
@@ 2 3 -108.791140269931617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 4.8773 %
|
||
|
||
||T1||/||T2|| : 4.3553
|
||
|
||
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 | | 0.956803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.130787 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049451 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.110193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.194928
|
||
|
||
|
||
Printed all double excitations greater than 0.044756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1144 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9311 % / 83.9545 %
|
||
|
||
||T1||/||T2|| : 0.2322
|
||
|
||
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 | | -0.069734 |
|
||
| 2 1 | 1 3 | 31 | | -0.177812 |
|
||
| 2 1 | 2 3 | 32 | | -0.050482 |
|
||
| 2 1 | 3 3 | 33 | | 0.049497 |
|
||
| 6 5 | 1 2 | 97 | | 0.079087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.607098 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.316920 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.634608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.045230
|
||
|
||
|
||
Printed all double excitations greater than 0.194818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4462 %
|
||
|
||
Double Excitation Contribution (+/-): 36.1742 % / 44.3796 %
|
||
|
||
||T1||/||T2|| : 0.4913
|
||
|
||
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 | | -0.111635 |
|
||
| 6 5 | 1 2 | 97 | | 0.413502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.583480 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.500498 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.388674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.088196
|
||
|
||
|
||
Printed all double excitations greater than 0.179504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4103494362 11.1661761694
|
||
2 0.5262794901 14.3207934064
|
||
3 0.5382646175 14.6469253132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.864304110401065
|
||
@@ 3 2 -108.748374056544918
|
||
@@ 3 3 -108.736388929131238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.4390 %
|
||
|
||
Double Excitation Contribution : 51.5610 %
|
||
|
||
||T1||/||T2|| : 0.9693
|
||
|
||
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 | | 0.676672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.177901 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.536551 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.363336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.139196
|
||
|
||
Printed all double excitations greater than 0.143612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8353 %
|
||
|
||
Double Excitation Contribution : 60.1647 %
|
||
|
||
||T1||/||T2|| : 0.8137
|
||
|
||
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 | | 0.164900 |
|
||
| 7 5 | 1 2 | 97 | | 0.598019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.203559 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.534287 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.409012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.126230
|
||
|
||
Printed all double excitations greater than 0.155132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3107 %
|
||
|
||
Double Excitation Contribution : 9.6893 %
|
||
|
||
||T1||/||T2|| : 3.0530
|
||
|
||
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 | | 0.923082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.150213 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.063274 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.146110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.190064
|
||
|
||
Printed all double excitations greater than 0.062255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3735229296 10.1640759489
|
||
2 0.4221938984 11.4884803815
|
||
3 0.4835132767 13.1570655427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.901130617013322
|
||
@@ 3 2 -108.852459648186112
|
||
@@ 3 3 -108.791140269931603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 4.8773 %
|
||
|
||
||T1||/||T2|| : 4.3553
|
||
|
||
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 | | 0.956803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.130787 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.049451 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.110193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.194928
|
||
|
||
|
||
Printed all double excitations greater than 0.044756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1144 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9311 % / 83.9545 %
|
||
|
||
||T1||/||T2|| : 0.2322
|
||
|
||
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 | | -0.069734 |
|
||
| 3 1 | 1 3 | 31 | | -0.177812 |
|
||
| 3 1 | 2 3 | 32 | | -0.050482 |
|
||
| 3 1 | 3 3 | 33 | | 0.049497 |
|
||
| 7 5 | 1 2 | 97 | | 0.079087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.607098 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.316920 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.634608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.045230
|
||
|
||
|
||
Printed all double excitations greater than 0.194818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4462 %
|
||
|
||
Double Excitation Contribution (+/-): 36.1742 % / 44.3796 %
|
||
|
||
||T1||/||T2|| : 0.4913
|
||
|
||
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 | | -0.111635 |
|
||
| 7 5 | 1 2 | 97 | | 0.413502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.500498 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.583480 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.388674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.088196
|
||
|
||
|
||
Printed all double excitations greater than 0.179504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4180416824 11.3754928366
|
||
2 0.4916230565 13.3777438767
|
||
3 0.4976302768 13.5412086557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.856611864186149
|
||
@@ 4 2 -108.783030490133200
|
||
@@ 4 3 -108.777023269853117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0311 %
|
||
|
||
Double Excitation Contribution : 99.9689 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
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 | | -0.011909 |
|
||
| 2 3 | 11 1 | 50 | | -0.003609 |
|
||
| 3 2 | 5 1 | 29 | | 0.011909 |
|
||
| 3 2 | 11 1 | 35 | | 0.003609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.488186 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.488183 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.488183 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.488186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.003529
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9341 %
|
||
|
||
Double Excitation Contribution : 88.0659 %
|
||
|
||
||T1||/||T2|| : 0.3681
|
||
|
||
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 | | -0.230448 |
|
||
| 3 2 | 1 1 | 25 | | -0.230448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.568392 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.259259 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.568391 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.259259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
Printed all single excitations greater than 0.069092
|
||
|
||
Printed all double excitations greater than 0.187687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6221 %
|
||
|
||
Double Excitation Contribution : 99.3779 %
|
||
|
||
||T1||/||T2|| : 0.0791
|
||
|
||
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 | | 0.051677 |
|
||
| 3 2 | 1 1 | 25 | | 0.051677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.321277 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.606111 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.321277 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.606110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.015774
|
||
|
||
Printed all double excitations greater than 0.199377
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3563641514 9.6971618411
|
||
2 0.4153782231 11.3030164212
|
||
3 0.5134494435 13.9716700807
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.918289395273803
|
||
@@ 4 2 -108.859275323526091
|
||
@@ 4 3 -108.761204103079308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0783 % / 99.5116 %
|
||
|
||
||T1||/||T2|| : 0.0642
|
||
|
||
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 | | -0.040219 |
|
||
| 3 2 | 1 1 | 25 | | -0.040219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488821 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479183 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488821 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.479183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.012809
|
||
|
||
|
||
Printed all double excitations greater than 0.199589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1863 % / 97.9611 %
|
||
|
||
||T1||/||T2|| : 0.1374
|
||
|
||
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 | | -0.090332 |
|
||
| 3 2 | 1 1 | 25 | | 0.090332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.497126 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.465468 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.497126 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.465468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.027222
|
||
|
||
|
||
Printed all double excitations greater than 0.198139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0310 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8572 % / 65.1119 %
|
||
|
||
||T1||/||T2|| : 0.6551
|
||
|
||
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 | | 0.367080 |
|
||
| 3 2 | 1 1 | 25 | | -0.367080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.242987 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.343809 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.382325 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.343809 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.382325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9259
|
||
|
||
|
||
Printed all single excitations greater than 0.109601
|
||
|
||
|
||
Printed all double excitations greater than 0.167295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2091785494 5.6920378764
|
||
2 0.3531823814 9.6105814770
|
||
3 0.5528261414 15.0431645356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.065474997218246
|
||
@@ 5 2 -108.921471165203570
|
||
@@ 5 3 -108.721827405201779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4721 %
|
||
|
||
Double Excitation Contribution : 4.5279 %
|
||
|
||
||T1||/||T2|| : 4.5919
|
||
|
||
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 | | -0.683336 |
|
||
| 7 3 | 1 1 | 101 | | 0.683336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.047942 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.057907 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.057907 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.047942 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.055481 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.055481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195420
|
||
|
||
Printed all double excitations greater than 0.042558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7540 %
|
||
|
||
Double Excitation Contribution : 4.2460 %
|
||
|
||
||T1||/||T2|| : 4.7488
|
||
|
||
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 | | -0.477512 |
|
||
| 5 1 | 2 3 | 58 | | -0.391775 |
|
||
| 6 2 | 1 1 | 85 | | 0.523205 |
|
||
| 7 3 | 1 1 | 101 | | 0.523205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048007 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1951 %
|
||
|
||
Double Excitation Contribution : 5.8049 %
|
||
|
||
||T1||/||T2|| : 4.0282
|
||
|
||
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 | | 0.832792 |
|
||
| 6 2 | 1 1 | 85 | | 0.265437 |
|
||
| 7 3 | 1 1 | 101 | | 0.265437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053859 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.068031 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.072077 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.072077 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.050900 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.050900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.194108
|
||
|
||
Printed all double excitations greater than 0.048187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0789741820 2.1489968098
|
||
2 0.1383569420 3.7648839073
|
||
3 0.3945011150 10.7349214112
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.195679364597765
|
||
@@ 5 2 -109.136296604608873
|
||
@@ 5 3 -108.880152431636276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.4216 %
|
||
|
||
||T1||/||T2|| : 12.9259
|
||
|
||
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 | | 0.690074 |
|
||
| 7 3 | 1 1 | 101 | | 0.690074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003870 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003396 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006044 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005804 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005145 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003934 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.003934 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006044 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005804 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005145 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003870 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003396 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003560 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004997 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003308 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003770 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003748 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007364 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003218 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003308 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003770 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003748 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003218 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003357 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003169 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003180 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007885 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004997 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009279 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006178 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003335 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007364 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003560 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006713 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004882 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003129 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003129 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003924 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010203 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004594 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004092 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006202 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010203 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006202 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004692 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.003161 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003173 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004012 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003217 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003520 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006246 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003630 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003365 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004692 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003538 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003161 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011771 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003498 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004322 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005980 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004473 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004283 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005212 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010413 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006844 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006623 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003259 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003792 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003612 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010413 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006844 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003534 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003514 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003924 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010203 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006202 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010203 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004594 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004092 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006202 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003173 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004012 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003217 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003520 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006246 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004692 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.003161 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003630 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003365 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004692 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003538 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003161 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010413 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006844 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004473 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004322 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005980 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004283 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006623 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003259 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003792 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003612 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006844 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011771 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003498 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005212 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010413 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003534 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003514 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007885 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009279 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006178 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003335 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006713 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004882 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003357 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003169 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0946 % / 0.6009 %
|
||
|
||
||T1||/||T2|| : 11.9494
|
||
|
||
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 | | 0.693626 |
|
||
| 7 3 | 1 1 | 101 | | -0.693626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003793 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | 0.003366 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006397 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005769 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005310 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003981 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003981 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006397 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005769 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005310 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003793 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003366 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.015703 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.014474 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010431 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005288 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009782 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006580 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003687 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004572 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003529 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003536 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004020 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006553 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003687 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003536 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004572 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004020 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015703 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.014474 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010431 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005288 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.006553 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009782 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006580 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003529 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003998 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010424 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004663 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004162 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006247 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003402 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003636 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003438 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003357 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006012 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003928 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004214 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003526 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012201 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003528 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.003474 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005815 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004439 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003759 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003828 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004109 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005442 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003368 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010337 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006787 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003487 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003389 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003497 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003998 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003402 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010424 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004663 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004162 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006247 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003636 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003438 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003357 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006012 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003928 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004214 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003526 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003487 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004439 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003828 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003474 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005815 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003759 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004109 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003368 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006787 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012201 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003528 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005442 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010337 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003389 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003497 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004975 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005313 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003381 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006702 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005663 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004648 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005813 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004023 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004975 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005313 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003381 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006702 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005663 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004648 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005813 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.003336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2182 % / 1.0496 %
|
||
|
||
||T1||/||T2|| : 8.8250
|
||
|
||
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 | | 0.810935 |
|
||
| 5 1 | 2 3 | 58 | | 0.532150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031053 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2105456068 5.7292373991
|
||
2 0.4408123645 11.9951146152
|
||
3 0.6276066888 17.0780467408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.064107939871960
|
||
@@ 6 2 -108.833841182114170
|
||
@@ 6 3 -108.647046857856239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5250 %
|
||
|
||
Double Excitation Contribution : 5.4750 %
|
||
|
||
||T1||/||T2|| : 4.1551
|
||
|
||
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 | | 0.960071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.057230 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073296 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123229 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194448
|
||
|
||
Printed all double excitations greater than 0.046798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8951 %
|
||
|
||
Double Excitation Contribution : 4.1049 %
|
||
|
||
||T1||/||T2|| : 4.8333
|
||
|
||
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 | | 0.843720 |
|
||
| 5 2 | 2 1 | 50 | | 0.453624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.062397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.195852
|
||
|
||
Printed all double excitations greater than 0.040521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7092 %
|
||
|
||
Double Excitation Contribution : 8.2908 %
|
||
|
||
||T1||/||T2|| : 3.3259
|
||
|
||
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 | | -0.433161 |
|
||
| 5 2 | 2 1 | 50 | | 0.842492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.068602 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.150356 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.059980 |
|
||
| 8 3 1 1 | 6 9 1 3 | 6 39 | 48800 | 0.069771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.191530
|
||
|
||
Printed all double excitations greater than 0.057588
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1674952726 4.5577782169
|
||
2 0.3947177742 10.7408170084
|
||
3 0.6214860686 16.9114961942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.107158273994102
|
||
@@ 6 2 -108.879935772421135
|
||
@@ 6 3 -108.653167478010559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1985 % / 1.0457 %
|
||
|
||
||T1||/||T2|| : 8.9093
|
||
|
||
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 | | 0.978338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024156 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.043592 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022581 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 0.8055 %
|
||
|
||
||T1||/||T2|| : 10.2606
|
||
|
||
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 | | 0.823592 |
|
||
| 5 2 | 2 1 | 50 | | 0.504737 |
|
||
| 5 2 | 3 1 | 51 | | 0.201177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024735 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.019815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199057
|
||
|
||
|
||
Printed all double excitations greater than 0.019400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2547 % / 1.7784 %
|
||
|
||
||T1||/||T2|| : 6.9417
|
||
|
||
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 | | -0.515538 |
|
||
| 5 2 | 2 1 | 50 | | 0.820803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.042050 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.042399 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.040863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197956
|
||
|
||
|
||
Printed all double excitations greater than 0.028517
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2105456068 5.7292373991
|
||
2 0.4408123645 11.9951146152
|
||
3 0.6276066888 17.0780467408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.064107939871946
|
||
@@ 7 2 -108.833841182114199
|
||
@@ 7 3 -108.647046857856253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5250 %
|
||
|
||
Double Excitation Contribution : 5.4750 %
|
||
|
||
||T1||/||T2|| : 4.1551
|
||
|
||
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 | | 0.960071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.057230 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123229 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073296 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194448
|
||
|
||
Printed all double excitations greater than 0.046798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8951 %
|
||
|
||
Double Excitation Contribution : 4.1049 %
|
||
|
||
||T1||/||T2|| : 4.8333
|
||
|
||
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 | | 0.843720 |
|
||
| 5 3 | 2 1 | 58 | | 0.453624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.062397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.195852
|
||
|
||
Printed all double excitations greater than 0.040521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7092 %
|
||
|
||
Double Excitation Contribution : 8.2908 %
|
||
|
||
||T1||/||T2|| : 3.3259
|
||
|
||
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 | | -0.433161 |
|
||
| 5 3 | 2 1 | 58 | | 0.842492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.150356 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.059980 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.068602 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | 50584 | 0.069771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.191530
|
||
|
||
Printed all double excitations greater than 0.057588
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1674952726 4.5577782169
|
||
2 0.3947177742 10.7408170084
|
||
3 0.6214860686 16.9114961942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.107158273994088
|
||
@@ 7 2 -108.879935772421149
|
||
@@ 7 3 -108.653167478010573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1985 % / 1.0457 %
|
||
|
||
||T1||/||T2|| : 8.9093
|
||
|
||
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 | | 0.978338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024156 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022581 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029538 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.043592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 0.8055 %
|
||
|
||
||T1||/||T2|| : 10.2606
|
||
|
||
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 | | 0.823592 |
|
||
| 5 3 | 2 1 | 58 | | 0.504737 |
|
||
| 5 3 | 3 1 | 59 | | 0.201177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024735 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.019815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199057
|
||
|
||
|
||
Printed all double excitations greater than 0.019400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2547 % / 1.7784 %
|
||
|
||
||T1||/||T2|| : 6.9417
|
||
|
||
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 | | -0.515538 |
|
||
| 5 3 | 2 1 | 58 | | 0.820803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.042399 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.042050 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.040863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197956
|
||
|
||
|
||
Printed all double excitations greater than 0.028517
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1871451647 5.0924789797
|
||
2 0.2091787882 5.6920443748
|
||
3 0.7167047225 19.5025275683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.087508381924707
|
||
@@ 8 2 -109.065474758404420
|
||
@@ 8 3 -108.557948824152675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8482 %
|
||
|
||
Double Excitation Contribution : 3.1518 %
|
||
|
||
||T1||/||T2|| : 5.5432
|
||
|
||
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 | | -0.687221 |
|
||
| 7 2 | 1 1 | 25 | | 0.687221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007580 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007580 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.011552 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010909 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.009879 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.011552 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010909 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.009879 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012403 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007925 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010293 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007717 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010810 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.032122 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.018183 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.016951 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007623 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010826 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.025031 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023410 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.017213 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007744 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010826 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011791 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008099 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010810 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.025031 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023410 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.017213 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007744 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010826 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.032122 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.018183 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.016951 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007623 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010826 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011791 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008099 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010293 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007717 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012403 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007925 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.007988 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020578 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012314 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020578 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012314 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011901 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.008875 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.008875 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007847 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007847 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008505 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008505 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021162 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021162 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013787 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013787 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007424 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.007988 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020578 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012314 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020578 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012314 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.008875 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011901 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.008875 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021162 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008505 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007847 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007847 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008505 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013787 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013787 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021162 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007424 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010810 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021612 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.015768 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011913 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010826 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012997 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008400 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015107 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008609 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011791 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008099 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014521 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020995 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012175 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010826 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007465 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010810 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014521 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020995 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012175 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010826 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011791 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.021612 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.015768 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011913 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010826 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008099 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015107 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008609 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007465 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012997 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196823
|
||
|
||
Printed all double excitations greater than 0.007101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4721 %
|
||
|
||
Double Excitation Contribution : 4.5279 %
|
||
|
||
||T1||/||T2|| : 4.5919
|
||
|
||
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 | | 0.683335 |
|
||
| 7 2 | 1 1 | 25 | | 0.683335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.055482 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.055482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.195420
|
||
|
||
Printed all double excitations greater than 0.042558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1321 %
|
||
|
||
Double Excitation Contribution : 11.8679 %
|
||
|
||
||T1||/||T2|| : 2.7251
|
||
|
||
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 | | 0.652885 |
|
||
| 7 2 | 2 1 | 26 | | 0.652846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.091117 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.095728 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.095724 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.091122 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.117543 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.085596 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.085600 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.117547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.187757
|
||
|
||
Printed all double excitations greater than 0.068900
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1383563447 3.7648676537
|
||
2 0.1758319750 4.7846314270
|
||
3 0.7165213056 19.4975365404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.136297201919618
|
||
@@ 8 2 -109.098821571665809
|
||
@@ 8 3 -108.558132241058701
|
||
|
||
|
||
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 : 99.3045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0946 % / 0.6009 %
|
||
|
||
||T1||/||T2|| : 11.9492
|
||
|
||
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 | | 0.693625 |
|
||
| 7 2 | 1 1 | 25 | | 0.693625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003981 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003981 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003793 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006396 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005769 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005311 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003366 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003793 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003366 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006396 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005769 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005311 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005528 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003851 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008350 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007190 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005450 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013909 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008945 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007998 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003676 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013909 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008945 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007998 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003676 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008350 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007190 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005450 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005528 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003851 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003998 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010425 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006247 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003402 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004663 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004161 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003635 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003438 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003358 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006013 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004213 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003929 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003526 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012199 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003528 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.003473 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005815 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004439 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003828 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003759 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004109 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003486 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005440 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004647 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003368 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010337 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006787 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003388 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003497 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003998 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003402 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004663 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004161 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010425 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006247 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004213 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003635 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003438 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003358 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006013 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003929 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003526 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010337 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004439 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.003473 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005815 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003759 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004109 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003828 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003368 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003486 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006787 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012199 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003528 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005440 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004647 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003388 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003497 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004975 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005314 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003381 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008494 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006154 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004766 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005663 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003925 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006836 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003536 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003995 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005813 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004023 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006658 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003686 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004975 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005314 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003381 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006658 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005813 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008494 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006154 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004766 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005663 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004023 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006836 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003995 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003686 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003925 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.003336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1121 % / 0.9931 %
|
||
|
||
||T1||/||T2|| : 9.4597
|
||
|
||
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 | | 0.694202 |
|
||
| 7 2 | 1 1 | 25 | | -0.694202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.027679 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.027679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3076 % / 2.6650 %
|
||
|
||
||T1||/||T2|| : 5.7131
|
||
|
||
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 | | 0.681798 |
|
||
| 7 2 | 2 1 | 26 | | 0.681801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.052751 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.052752 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.036452 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.036452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.197005
|
||
|
||
|
||
Printed all double excitations greater than 0.034483
|
||
|
||
|
||
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 : -109.2746535466248616
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3341775904685136
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3188908563114126
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3209103894353689
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3215265191996366
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3218823476768620
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3220457296393420
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3220981565324337
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3221085654219706
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3221110415832271
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3221102932536866
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3221110984751760
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3221111713220353
|
||
Iter. 13: Coupled cluster CC3 energy : -109.3221112932437933
|
||
Iter. 14: Coupled cluster CC3 energy : -109.3221113292828619
|
||
Iter. 15: Coupled cluster CC3 energy : -109.3221113537070721
|
||
Iter. 16: Coupled cluster CC3 energy : -109.3221113562457987
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.322111356246
|
||
Final 2-norm of the CC vector function: 2.27797925D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
|
||
Total RSTAR energy: -109.2746535466
|
||
|
||
Total CC3 energy: -109.3221113562
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.497630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2703918263 7.3577358736
|
||
2 0.3997048903 10.8765233399
|
||
3 0.4137840733 11.2596373979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.051719529910784
|
||
@@ 1 2 -108.922406465968720
|
||
@@ 1 3 -108.908327282968401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9344 %
|
||
|
||
Double Excitation Contribution : 99.0656 %
|
||
|
||
||T1||/||T2|| : 0.0971
|
||
|
||
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 | | -0.023743 |
|
||
| 2 2 | 1 1 | 82 | | -0.056853 |
|
||
| 2 2 | 2 1 | 83 | | -0.022022 |
|
||
| 3 3 | 1 1 | 97 | | -0.056853 |
|
||
| 3 3 | 2 1 | 98 | | -0.022022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378648 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378648 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.019333
|
||
|
||
Printed all double excitations greater than 0.199063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3431 %
|
||
|
||
Double Excitation Contribution : 99.6569 %
|
||
|
||
||T1||/||T2|| : 0.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.012339 |
|
||
| 2 2 | 1 1 | 82 | | -0.033816 |
|
||
| 2 2 | 2 1 | 83 | | -0.014323 |
|
||
| 3 3 | 1 1 | 97 | | 0.033816 |
|
||
| 3 3 | 2 1 | 98 | | 0.014323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.221709 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.221709 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.605214 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.605214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9131
|
||
|
||
Printed all single excitations greater than 0.011715
|
||
|
||
Printed all double excitations greater than 0.199657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5270 %
|
||
|
||
Double Excitation Contribution : 93.4730 %
|
||
|
||
||T1||/||T2|| : 0.2642
|
||
|
||
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 | | -0.164418 |
|
||
| 2 2 | 2 1 | 83 | | -0.056224 |
|
||
| 3 3 | 1 1 | 97 | | 0.164418 |
|
||
| 3 3 | 2 1 | 98 | | 0.056224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.522577 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.522577 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.303028 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.303028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8889
|
||
|
||
Printed all single excitations greater than 0.051096
|
||
|
||
Printed all double excitations greater than 0.193363
|
||
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= 0.413784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273225 7.434841
|
||
2 0.403248 10.972940
|
||
3 0.416448 11.332119
|
||
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= 0.416448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273140 7.432529
|
||
2 0.403142 10.970042
|
||
3 0.416372 11.330048
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.905739733502784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9501 %
|
||
|
||
Double Excitation Contribution : 99.0499 %
|
||
|
||
||T1||/||T2|| : 0.0979
|
||
|
||
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 | | -0.023407 |
|
||
| 2 2 | 1 1 | 82 | | -0.057395 |
|
||
| 2 2 | 2 1 | 83 | | -0.022212 |
|
||
| 3 3 | 1 1 | 97 | | -0.057395 |
|
||
| 3 3 | 2 1 | 98 | | -0.022212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378787 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378787 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.019494
|
||
|
||
Printed all double excitations greater than 0.199048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3416 %
|
||
|
||
Double Excitation Contribution : 99.6584 %
|
||
|
||
||T1||/||T2|| : 0.0586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.011845 |
|
||
| 2 2 | 1 1 | 82 | | -0.034002 |
|
||
| 2 2 | 2 1 | 83 | | -0.014085 |
|
||
| 3 3 | 1 1 | 97 | | 0.034002 |
|
||
| 3 3 | 2 1 | 98 | | 0.014085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.216653 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.216653 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.609909 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.609909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9169
|
||
|
||
Printed all single excitations greater than 0.011690
|
||
|
||
Printed all double excitations greater than 0.199658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8906 %
|
||
|
||
Double Excitation Contribution : 93.1094 %
|
||
|
||
||T1||/||T2|| : 0.2720
|
||
|
||
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 | | -0.169298 |
|
||
| 2 2 | 2 1 | 83 | | -0.057174 |
|
||
| 3 3 | 1 1 | 97 | | 0.169298 |
|
||
| 3 3 | 2 1 | 98 | | 0.057174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.526052 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.526052 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.294839 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.294839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8895
|
||
|
||
Printed all single excitations greater than 0.052500
|
||
|
||
Printed all double excitations greater than 0.192986
|
||
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= 0.403142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273574 7.444338
|
||
2 0.403678 10.984650
|
||
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= 0.403678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273557 7.443876
|
||
2 0.403657 10.984078
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.918453891966550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9516 %
|
||
|
||
Double Excitation Contribution : 99.0484 %
|
||
|
||
||T1||/||T2|| : 0.0980
|
||
|
||
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 | | -0.023384 |
|
||
| 2 2 | 1 1 | 82 | | -0.057444 |
|
||
| 2 2 | 2 1 | 83 | | -0.022244 |
|
||
| 3 3 | 1 1 | 97 | | -0.057444 |
|
||
| 3 3 | 2 1 | 98 | | -0.022244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378804 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378804 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.019510
|
||
|
||
Printed all double excitations greater than 0.199046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3444 %
|
||
|
||
Double Excitation Contribution : 99.6556 %
|
||
|
||
||T1||/||T2|| : 0.0588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.011801 |
|
||
| 2 2 | 1 1 | 82 | | -0.034192 |
|
||
| 2 2 | 2 1 | 83 | | -0.014123 |
|
||
| 3 3 | 1 1 | 97 | | 0.034192 |
|
||
| 3 3 | 2 1 | 98 | | 0.014123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.216535 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.216535 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.610238 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.610238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9173
|
||
|
||
Printed all single excitations greater than 0.011738
|
||
|
||
Printed all double excitations greater than 0.199655
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.273557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277611 7.554185
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277500 7.551156
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277503 7.551245
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.044608217365010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9741 %
|
||
|
||
Double Excitation Contribution : 99.0259 %
|
||
|
||
||T1||/||T2|| : 0.0992
|
||
|
||
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 | | -0.022952 |
|
||
| 2 2 | 1 1 | 82 | | -0.058204 |
|
||
| 2 2 | 2 1 | 83 | | -0.022510 |
|
||
| 3 3 | 1 1 | 97 | | -0.058204 |
|
||
| 3 3 | 2 1 | 98 | | -0.022510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.379052 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.379052 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9296
|
||
|
||
Printed all single excitations greater than 0.019739
|
||
|
||
Printed all double excitations greater than 0.199024
|
||
|
||
--------------------------
|
||
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= 0.535069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2716690305 7.3924903682
|
||
2 0.4383138137 11.9271255900
|
||
3 0.4411410539 12.0040587088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.050442325697730
|
||
@@ 1 2 -108.883797542514273
|
||
@@ 1 3 -108.880970302334035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0680 % / 99.6185 %
|
||
|
||
||T1||/||T2|| : 0.0561
|
||
|
||
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 | | 0.034762 |
|
||
| 3 3 | 1 1 | 97 | | -0.034762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.011198
|
||
|
||
|
||
Printed all double excitations greater than 0.199686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.2419 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5879 % / 83.1702 %
|
||
|
||
||T1||/||T2|| : 0.2794
|
||
|
||
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 | | -0.171010 |
|
||
| 2 2 | 2 1 | 83 | | -0.062596 |
|
||
| 3 3 | 1 1 | 97 | | 0.171010 |
|
||
| 3 3 | 2 1 | 98 | | 0.062596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.862707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9003
|
||
|
||
|
||
Printed all single excitations greater than 0.053822
|
||
|
||
|
||
Printed all double excitations greater than 0.192622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9123 %
|
||
|
||
Double Excitation Contribution (+/-): 81.0795 % / 15.0082 %
|
||
|
||
||T1||/||T2|| : 0.2018
|
||
|
||
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 | | -0.046008 |
|
||
| 2 2 | 1 1 | 82 | | -0.086267 |
|
||
| 3 3 | 1 1 | 97 | | -0.086267 |
|
||
| 5 5 | 1 2 | 140 | | 0.103910 |
|
||
| 5 5 | 2 2 | 141 | | 0.069140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.834665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8540
|
||
|
||
|
||
Printed all single excitations greater than 0.039559
|
||
|
||
|
||
Printed all double excitations greater than 0.196049
|
||
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= 0.441141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274842 7.478823
|
||
2 0.442186 12.032494
|
||
3 0.445357 12.118791
|
||
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= 0.445357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274703 7.475061
|
||
2 0.442019 12.027939
|
||
3 0.445174 12.113789
|
||
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= 0.445174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274709 7.475225
|
||
2 0.442025 12.028108
|
||
3 0.445181 12.113986
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.876930544905761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6175 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
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 | | 0.034819 |
|
||
| 3 3 | 1 1 | 97 | | -0.034819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.011217
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9416 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4838 % / 82.5746 %
|
||
|
||
||T1||/||T2|| : 0.2937
|
||
|
||
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 | | -0.180214 |
|
||
| 2 2 | 2 1 | 83 | | -0.063696 |
|
||
| 3 3 | 1 1 | 97 | | 0.180214 |
|
||
| 3 3 | 2 1 | 98 | | 0.063696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.859626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9011
|
||
|
||
|
||
Printed all single excitations greater than 0.056362
|
||
|
||
|
||
Printed all double excitations greater than 0.191894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3761 %
|
||
|
||
Double Excitation Contribution (+/-): 80.7140 % / 14.9098 %
|
||
|
||
||T1||/||T2|| : 0.2139
|
||
|
||
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 | | -0.047494 |
|
||
| 2 2 | 1 1 | 82 | | -0.096363 |
|
||
| 3 3 | 1 1 | 97 | | -0.096363 |
|
||
| 5 5 | 1 2 | 140 | | 0.105322 |
|
||
| 5 5 | 2 2 | 141 | | 0.069822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.832945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8547
|
||
|
||
|
||
Printed all single excitations greater than 0.041838
|
||
|
||
|
||
Printed all double excitations greater than 0.195575
|
||
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= 0.442025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274813 7.478035
|
||
2 0.442149 12.031479
|
||
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= 0.442149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274809 7.477925
|
||
2 0.442145 12.031365
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.879966816263803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6175 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
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 | | 0.034823 |
|
||
| 3 3 | 1 1 | 97 | | -0.034823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.011218
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9616 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4824 % / 82.5560 %
|
||
|
||
||T1||/||T2|| : 0.2941
|
||
|
||
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 | | -0.180466 |
|
||
| 2 2 | 2 1 | 83 | | -0.063748 |
|
||
| 3 3 | 1 1 | 97 | | 0.180466 |
|
||
| 3 3 | 2 1 | 98 | | 0.063748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.859524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9011
|
||
|
||
|
||
Printed all single excitations greater than 0.056433
|
||
|
||
|
||
Printed all double excitations greater than 0.191873
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279966 7.618253
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279815 7.614153
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279819 7.614273
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.042291969264667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0678 % / 99.6155 %
|
||
|
||
||T1||/||T2|| : 0.0564
|
||
|
||
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 | | 0.034936 |
|
||
| 3 3 | 1 1 | 97 | | -0.034936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.011255
|
||
|
||
|
||
Printed all double excitations greater than 0.199683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.538265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3286959137 8.9442707952
|
||
2 0.4360333366 11.8650706504
|
||
3 0.4850290495 13.1983118179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.993415442571745
|
||
@@ 2 2 -108.886078019650611
|
||
@@ 2 3 -108.837082306785263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9563 %
|
||
|
||
Double Excitation Contribution : 84.0437 %
|
||
|
||
||T1||/||T2|| : 0.4357
|
||
|
||
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 | | 0.382963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.665349 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210529 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.535669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.079891
|
||
|
||
Printed all double excitations greater than 0.183351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1421 %
|
||
|
||
Double Excitation Contribution : 93.8579 %
|
||
|
||
||T1||/||T2|| : 0.2558
|
||
|
||
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 | | 0.059527 |
|
||
| 2 1 | 1 3 | 31 | | -0.050926 |
|
||
| 6 5 | 1 2 | 97 | | 0.227865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.367544 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.802464 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.297550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.049567
|
||
|
||
Printed all double excitations greater than 0.193761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8943 %
|
||
|
||
Double Excitation Contribution : 34.1057 %
|
||
|
||
||T1||/||T2|| : 1.3900
|
||
|
||
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 | | 0.792347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.139005 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.193922 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.129938 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.289502 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.215986 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.203455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.162351
|
||
|
||
Printed all double excitations greater than 0.116800
|
||
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= 0.485029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331054 9.008432
|
||
2 0.438430 11.930288
|
||
3 0.486298 13.232842
|
||
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= 0.486298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330992 9.006747
|
||
2 0.438376 11.928826
|
||
3 0.486289 13.232599
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.835822287017990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3769 %
|
||
|
||
Double Excitation Contribution : 83.6231 %
|
||
|
||
||T1||/||T2|| : 0.4425
|
||
|
||
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 | | 0.388074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.664075 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209936 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.533670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.080937
|
||
|
||
Printed all double excitations greater than 0.182891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5014 %
|
||
|
||
Double Excitation Contribution : 93.4986 %
|
||
|
||
||T1||/||T2|| : 0.2637
|
||
|
||
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 | | 0.061544 |
|
||
| 2 1 | 1 3 | 31 | | -0.051400 |
|
||
| 6 5 | 1 2 | 97 | | 0.234778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.362161 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.800959 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.301344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.050996
|
||
|
||
Printed all double excitations greater than 0.193389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9437 %
|
||
|
||
Double Excitation Contribution : 34.0563 %
|
||
|
||
||T1||/||T2|| : 1.3915
|
||
|
||
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 | | 0.792823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.138801 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.193068 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.142717 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.280669 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.219143 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.204244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
Printed all single excitations greater than 0.162411
|
||
|
||
Printed all double excitations greater than 0.116716
|
||
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= 0.438376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333021 9.061960
|
||
2 0.440439 11.984956
|
||
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= 0.440439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332937 9.059668
|
||
2 0.440352 11.982600
|
||
|
||
Converged root to diff. 0.000087 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.881758890313080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7440 %
|
||
|
||
Double Excitation Contribution : 83.2560 %
|
||
|
||
||T1||/||T2|| : 0.4485
|
||
|
||
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 | | 0.392491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.662965 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209522 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.531850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.081839
|
||
|
||
Printed all double excitations greater than 0.182489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8383 %
|
||
|
||
Double Excitation Contribution : 93.1617 %
|
||
|
||
||T1||/||T2|| : 0.2709
|
||
|
||
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 | | 0.063259 |
|
||
| 6 5 | 1 2 | 97 | | 0.241150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.357506 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.799447 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.304672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.052300
|
||
|
||
Printed all double excitations greater than 0.193041
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337158 9.174534
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337000 9.170228
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337006 9.170392
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.985105630710592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5216 %
|
||
|
||
Double Excitation Contribution : 82.4784 %
|
||
|
||
||T1||/||T2|| : 0.4609
|
||
|
||
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 | | 0.401685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.660644 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208572 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.527992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.083718
|
||
|
||
Printed all double excitations greater than 0.181635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.483513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3129960841 8.5170567014
|
||
2 0.3348964965 9.1129972367
|
||
3 0.3962078176 10.7813631518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.009115272116901
|
||
@@ 2 2 -108.987214859749386
|
||
@@ 2 3 -108.925903538642359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5415 %
|
||
|
||
Double Excitation Contribution (+/-): 9.7738 % / 83.6847 %
|
||
|
||
||T1||/||T2|| : 0.2646
|
||
|
||
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 | | -0.118715 |
|
||
| 2 1 | 2 3 | 32 | | -0.053292 |
|
||
| 6 5 | 1 2 | 97 | | -0.211165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.576601 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.299244 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.660170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.051153
|
||
|
||
|
||
Printed all double excitations greater than 0.193348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.2848 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9908 % / 30.7244 %
|
||
|
||
||T1||/||T2|| : 1.0897
|
||
|
||
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 | | 0.723138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.216057 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.374904 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.437622 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.203630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.147356
|
||
|
||
|
||
Printed all double excitations greater than 0.135226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0409 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5149 % / 10.4442 %
|
||
|
||
||T1||/||T2|| : 2.0026
|
||
|
||
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 | | 0.874612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.155627 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.298475 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.126222 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.128711 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.153139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.178931
|
||
|
||
|
||
Printed all double excitations greater than 0.089351
|
||
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= 0.396208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316965 8.625061
|
||
2 0.338476 9.210412
|
||
3 0.398143 10.834015
|
||
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= 0.398143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316881 8.622781
|
||
2 0.338410 9.208596
|
||
3 0.398116 10.833289
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.923995312151263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7773 %
|
||
|
||
Double Excitation Contribution (+/-): 9.6020 % / 83.6208 %
|
||
|
||
||T1||/||T2|| : 0.2696
|
||
|
||
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 | | -0.120503 |
|
||
| 2 1 | 2 3 | 32 | | -0.053689 |
|
||
| 6 5 | 1 2 | 97 | | -0.215355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.574838 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.296521 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.052066
|
||
|
||
|
||
Printed all double excitations greater than 0.193104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.9901 %
|
||
|
||
Double Excitation Contribution (+/-): 13.9806 % / 29.0293 %
|
||
|
||
||T1||/||T2|| : 1.1511
|
||
|
||
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 | | 0.740820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.221198 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.361835 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.424421 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.185562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.150984
|
||
|
||
|
||
Printed all double excitations greater than 0.131164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 10.1247 % / 10.3897 %
|
||
|
||
||T1||/||T2|| : 1.9684
|
||
|
||
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 | | 0.871763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.141394 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.308058 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.138105 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.111882 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.167617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.178309
|
||
|
||
|
||
Printed all double excitations greater than 0.090586
|
||
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= 0.338410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319431 8.692166
|
||
2 0.340634 9.269133
|
||
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= 0.340634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319339 8.689669
|
||
2 0.340557 9.267039
|
||
|
||
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.981553922895685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9354 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4988 % / 83.5658 %
|
||
|
||
||T1||/||T2|| : 0.2730
|
||
|
||
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 | | -0.121565 |
|
||
| 2 1 | 2 3 | 32 | | -0.053941 |
|
||
| 6 5 | 1 2 | 97 | | -0.218200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.573685 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.294873 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.052670
|
||
|
||
|
||
Printed all double excitations greater than 0.192940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 13.3243 % / 27.9634 %
|
||
|
||
||T1||/||T2|| : 1.1925
|
||
|
||
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 | | 0.751854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.224611 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.353094 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.415604 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.173626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.153248
|
||
|
||
|
||
Printed all double excitations greater than 0.128511
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320218 8.713576
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320182 8.712603
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.001929062541492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9896 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4632 % / 83.5472 %
|
||
|
||
||T1||/||T2|| : 0.2741
|
||
|
||
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 | | -0.121909 |
|
||
| 2 1 | 2 3 | 32 | | -0.054044 |
|
||
| 6 5 | 1 2 | 97 | | -0.219169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.573426 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.294299 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.052876
|
||
|
||
|
||
Printed all double excitations greater than 0.192884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.538265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3286959137 8.9442707952
|
||
2 0.4360333366 11.8650706504
|
||
3 0.4850290495 13.1983118179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.993415442571745
|
||
@@ 3 2 -108.886078019650597
|
||
@@ 3 3 -108.837082306785263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9563 %
|
||
|
||
Double Excitation Contribution : 84.0437 %
|
||
|
||
||T1||/||T2|| : 0.4357
|
||
|
||
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 | | 0.382963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210529 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.665349 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.535669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.079891
|
||
|
||
Printed all double excitations greater than 0.183351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1421 %
|
||
|
||
Double Excitation Contribution : 93.8579 %
|
||
|
||
||T1||/||T2|| : 0.2558
|
||
|
||
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 | | 0.059527 |
|
||
| 3 1 | 1 3 | 31 | | -0.050926 |
|
||
| 7 5 | 1 2 | 97 | | 0.227865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.367544 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.297550 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.802464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.049567
|
||
|
||
Printed all double excitations greater than 0.193761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8943 %
|
||
|
||
Double Excitation Contribution : 34.1057 %
|
||
|
||
||T1||/||T2|| : 1.3900
|
||
|
||
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 | | 0.792347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.289502 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.129938 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.193922 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.139005 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.203455 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.215986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.162351
|
||
|
||
Printed all double excitations greater than 0.116800
|
||
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= 0.485029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331054 9.008432
|
||
2 0.438430 11.930288
|
||
3 0.486298 13.232842
|
||
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= 0.486298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330992 9.006747
|
||
2 0.438376 11.928826
|
||
3 0.486289 13.232599
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.835822287018004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3769 %
|
||
|
||
Double Excitation Contribution : 83.6231 %
|
||
|
||
||T1||/||T2|| : 0.4425
|
||
|
||
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 | | 0.388074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209936 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.664075 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.533670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.080937
|
||
|
||
Printed all double excitations greater than 0.182891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5014 %
|
||
|
||
Double Excitation Contribution : 93.4986 %
|
||
|
||
||T1||/||T2|| : 0.2637
|
||
|
||
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 | | 0.061544 |
|
||
| 3 1 | 1 3 | 31 | | -0.051400 |
|
||
| 7 5 | 1 2 | 97 | | 0.234778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.362161 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.301344 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.800959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.050996
|
||
|
||
Printed all double excitations greater than 0.193389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9437 %
|
||
|
||
Double Excitation Contribution : 34.0563 %
|
||
|
||
||T1||/||T2|| : 1.3915
|
||
|
||
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 | | 0.792823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.280669 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.142717 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.193068 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.138801 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.204244 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.219143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
Printed all single excitations greater than 0.162411
|
||
|
||
Printed all double excitations greater than 0.116716
|
||
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= 0.438376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333021 9.061960
|
||
2 0.440439 11.984956
|
||
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= 0.440439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332937 9.059668
|
||
2 0.440352 11.982600
|
||
|
||
Converged root to diff. 0.000087 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.881758890313080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7440 %
|
||
|
||
Double Excitation Contribution : 83.2560 %
|
||
|
||
||T1||/||T2|| : 0.4485
|
||
|
||
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 | | 0.392491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209522 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.662965 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.531850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.081839
|
||
|
||
Printed all double excitations greater than 0.182489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8383 %
|
||
|
||
Double Excitation Contribution : 93.1617 %
|
||
|
||
||T1||/||T2|| : 0.2709
|
||
|
||
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 | | 0.063259 |
|
||
| 7 5 | 1 2 | 97 | | 0.241150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.357506 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.304672 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.799447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.052300
|
||
|
||
Printed all double excitations greater than 0.193041
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337158 9.174534
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337000 9.170228
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337006 9.170392
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.985105630710592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5216 %
|
||
|
||
Double Excitation Contribution : 82.4784 %
|
||
|
||
||T1||/||T2|| : 0.4609
|
||
|
||
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 | | 0.401685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208572 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.660644 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.527992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.083718
|
||
|
||
Printed all double excitations greater than 0.181635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.483513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3129960841 8.5170567014
|
||
2 0.3348964965 9.1129972367
|
||
3 0.3962078176 10.7813631518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.009115272116901
|
||
@@ 3 2 -108.987214859749386
|
||
@@ 3 3 -108.925903538642359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5415 %
|
||
|
||
Double Excitation Contribution (+/-): 9.7738 % / 83.6847 %
|
||
|
||
||T1||/||T2|| : 0.2646
|
||
|
||
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 | | -0.118715 |
|
||
| 3 1 | 2 3 | 32 | | -0.053292 |
|
||
| 7 5 | 1 2 | 97 | | -0.211165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.576601 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.299244 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.660170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.051153
|
||
|
||
|
||
Printed all double excitations greater than 0.193348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.2848 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9908 % / 30.7244 %
|
||
|
||
||T1||/||T2|| : 1.0897
|
||
|
||
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 | | 0.723138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.437622 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.216057 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.374904 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.203630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.147356
|
||
|
||
|
||
Printed all double excitations greater than 0.135226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0409 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5149 % / 10.4442 %
|
||
|
||
||T1||/||T2|| : 2.0026
|
||
|
||
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 | | 0.874612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.126222 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.155627 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.298475 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.153139 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.128711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.178931
|
||
|
||
|
||
Printed all double excitations greater than 0.089351
|
||
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= 0.396208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316965 8.625061
|
||
2 0.338476 9.210412
|
||
3 0.398143 10.834015
|
||
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= 0.398143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316881 8.622781
|
||
2 0.338410 9.208596
|
||
3 0.398116 10.833289
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.923995312151263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7773 %
|
||
|
||
Double Excitation Contribution (+/-): 9.6020 % / 83.6208 %
|
||
|
||
||T1||/||T2|| : 0.2696
|
||
|
||
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 | | -0.120503 |
|
||
| 3 1 | 2 3 | 32 | | -0.053689 |
|
||
| 7 5 | 1 2 | 97 | | -0.215355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.574838 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.296521 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.052066
|
||
|
||
|
||
Printed all double excitations greater than 0.193104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.9901 %
|
||
|
||
Double Excitation Contribution (+/-): 13.9806 % / 29.0293 %
|
||
|
||
||T1||/||T2|| : 1.1511
|
||
|
||
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 | | 0.740820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.424421 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.221198 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.361835 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.185562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.150984
|
||
|
||
|
||
Printed all double excitations greater than 0.131164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 10.1247 % / 10.3897 %
|
||
|
||
||T1||/||T2|| : 1.9684
|
||
|
||
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 | | 0.871763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.138105 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.141394 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.308058 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.167617 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.111882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.178309
|
||
|
||
|
||
Printed all double excitations greater than 0.090586
|
||
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= 0.338410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319431 8.692166
|
||
2 0.340634 9.269133
|
||
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= 0.340634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319339 8.689669
|
||
2 0.340557 9.267039
|
||
|
||
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.981553922895685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9354 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4988 % / 83.5658 %
|
||
|
||
||T1||/||T2|| : 0.2730
|
||
|
||
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 | | -0.121565 |
|
||
| 3 1 | 2 3 | 32 | | -0.053941 |
|
||
| 7 5 | 1 2 | 97 | | -0.218200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.573685 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.294873 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.052670
|
||
|
||
|
||
Printed all double excitations greater than 0.192940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 13.3243 % / 27.9634 %
|
||
|
||
||T1||/||T2|| : 1.1925
|
||
|
||
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 | | 0.751854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.415604 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.224611 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.353094 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.173626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.153248
|
||
|
||
|
||
Printed all double excitations greater than 0.128511
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320218 8.713576
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320182 8.712603
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.001929062541492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9896 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4632 % / 83.5472 %
|
||
|
||
||T1||/||T2|| : 0.2741
|
||
|
||
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 | | -0.121909 |
|
||
| 3 1 | 2 3 | 32 | | -0.054044 |
|
||
| 7 5 | 1 2 | 97 | | -0.219169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.573426 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.294299 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.052876
|
||
|
||
|
||
Printed all double excitations greater than 0.192884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.497630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3394267092 9.2362705954
|
||
2 0.3997047385 10.8765192105
|
||
3 0.4137835653 11.2596235743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.982684647037061
|
||
@@ 4 2 -108.922406617724036
|
||
@@ 4 3 -108.908327790975463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0279 %
|
||
|
||
Double Excitation Contribution : 99.9721 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
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 | | -0.011215 |
|
||
| 2 3 | 11 1 | 50 | | -0.003594 |
|
||
| 3 2 | 5 1 | 29 | | 0.011215 |
|
||
| 3 2 | 11 1 | 35 | | 0.003594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487726 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487726 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487726 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.003340
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1799 %
|
||
|
||
Double Excitation Contribution : 99.8201 %
|
||
|
||
||T1||/||T2|| : 0.0425
|
||
|
||
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 | | 0.024489 |
|
||
| 2 3 | 2 1 | 41 | | 0.010373 |
|
||
| 3 2 | 1 1 | 25 | | 0.024489 |
|
||
| 3 2 | 2 1 | 26 | | 0.010373 |
|
||
| 4 1 | 1 3 | 17 | | -0.008934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.268582 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.277658 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598746 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.277658 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.008483
|
||
|
||
Printed all double excitations greater than 0.199820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6264 %
|
||
|
||
Double Excitation Contribution : 96.3736 %
|
||
|
||
||T1||/||T2|| : 0.1940
|
||
|
||
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 | | -0.122555 |
|
||
| 2 3 | 2 1 | 41 | | -0.041909 |
|
||
| 3 2 | 1 1 | 25 | | -0.122555 |
|
||
| 3 2 | 2 1 | 26 | | -0.041909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.270107 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.615403 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.615403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
Printed all single excitations greater than 0.038086
|
||
|
||
Printed all double excitations greater than 0.196340
|
||
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= 0.413784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342003 9.306373
|
||
2 0.403248 10.972944
|
||
3 0.416449 11.332143
|
||
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= 0.416449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341923 9.304198
|
||
2 0.403141 10.970013
|
||
3 0.416367 11.329931
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.905744023089795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0280 %
|
||
|
||
Double Excitation Contribution : 99.9720 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
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 | | -0.011232 |
|
||
| 2 3 | 11 1 | 50 | | -0.003596 |
|
||
| 3 2 | 5 1 | 29 | | 0.011232 |
|
||
| 3 2 | 11 1 | 35 | | 0.003596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487687 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487687 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487687 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.003345
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1792 %
|
||
|
||
Double Excitation Contribution : 99.8208 %
|
||
|
||
||T1||/||T2|| : 0.0424
|
||
|
||
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 | | 0.024631 |
|
||
| 2 3 | 2 1 | 41 | | 0.010201 |
|
||
| 3 2 | 1 1 | 25 | | 0.024631 |
|
||
| 3 2 | 2 1 | 26 | | 0.010201 |
|
||
| 4 1 | 1 3 | 17 | | -0.008576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.255381 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.284638 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598438 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.284638 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.008468
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8359 %
|
||
|
||
Double Excitation Contribution : 96.1641 %
|
||
|
||
||T1||/||T2|| : 0.1997
|
||
|
||
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 | | -0.126315 |
|
||
| 2 3 | 2 1 | 41 | | -0.042657 |
|
||
| 3 2 | 1 1 | 25 | | -0.126315 |
|
||
| 3 2 | 2 1 | 26 | | -0.042657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.266457 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.612657 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.612657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9259
|
||
|
||
Printed all single excitations greater than 0.039171
|
||
|
||
Printed all double excitations greater than 0.196127
|
||
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= 0.403141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342319 9.314984
|
||
2 0.403678 10.984639
|
||
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= 0.403678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342303 9.314549
|
||
2 0.403657 10.984054
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.918454797826868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0280 %
|
||
|
||
Double Excitation Contribution : 99.9720 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
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 | | -0.011229 |
|
||
| 2 3 | 11 1 | 50 | | -0.003595 |
|
||
| 3 2 | 5 1 | 29 | | 0.011229 |
|
||
| 3 2 | 11 1 | 35 | | 0.003595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487682 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487682 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487682 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.003344
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1811 %
|
||
|
||
Double Excitation Contribution : 99.8189 %
|
||
|
||
||T1||/||T2|| : 0.0426
|
||
|
||
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 | | 0.024806 |
|
||
| 2 3 | 2 1 | 41 | | 0.010230 |
|
||
| 3 2 | 1 1 | 25 | | 0.024806 |
|
||
| 3 2 | 2 1 | 26 | | 0.010230 |
|
||
| 4 1 | 1 3 | 17 | | -0.008547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.253874 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.284954 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598600 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.284954 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.008512
|
||
|
||
Printed all double excitations greater than 0.199819
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.342303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344085 9.363041
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344034 9.361655
|
||
|
||
Converged root to diff. 0.000051 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.978076868342669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0280 %
|
||
|
||
Double Excitation Contribution : 99.9720 %
|
||
|
||
||T1||/||T2|| : 0.0167
|
||
|
||
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 | | -0.011244 |
|
||
| 2 3 | 11 1 | 50 | | -0.003597 |
|
||
| 3 2 | 5 1 | 29 | | 0.011244 |
|
||
| 3 2 | 11 1 | 35 | | 0.003597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487655 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487655 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487655 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.003349
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.513449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2724191983 7.4129034700
|
||
2 0.3242754424 8.8239836538
|
||
3 0.4204518437 11.4410766614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.049692157985248
|
||
@@ 4 2 -108.997835913815678
|
||
@@ 4 3 -108.901659512519700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6182 %
|
||
|
||
||T1||/||T2|| : 0.0561
|
||
|
||
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 | | -0.034786 |
|
||
| 3 2 | 1 1 | 25 | | -0.034786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483706 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483542 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483706 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.011205
|
||
|
||
|
||
Printed all double excitations greater than 0.199686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2003 % / 98.7968 %
|
||
|
||
||T1||/||T2|| : 0.1007
|
||
|
||
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 | | -0.065817 |
|
||
| 3 2 | 1 1 | 25 | | 0.065817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467691 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.490829 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467691 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.490829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.020029
|
||
|
||
|
||
Printed all double excitations greater than 0.198995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6876 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2883 % / 91.0241 %
|
||
|
||
||T1||/||T2|| : 0.2218
|
||
|
||
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 | | 0.136868 |
|
||
| 2 3 | 2 1 | 41 | | 0.053514 |
|
||
| 3 2 | 1 1 | 25 | | -0.136868 |
|
||
| 3 2 | 2 1 | 26 | | -0.053514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.665735 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.357149 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.255874 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.357149 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.255874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
|
||
Printed all single excitations greater than 0.043302
|
||
|
||
|
||
Printed all double excitations greater than 0.195256
|
||
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= 0.420452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275511 7.497046
|
||
2 0.327872 8.921863
|
||
3 0.424615 11.554356
|
||
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= 0.424615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275378 7.493414
|
||
2 0.327717 8.917646
|
||
3 0.424436 11.549500
|
||
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= 0.424436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275384 7.493571
|
||
2 0.327724 8.917826
|
||
3 0.424443 11.549691
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.897668009646054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6175 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
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 | | -0.034821 |
|
||
| 3 2 | 1 1 | 25 | | -0.034821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483794 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483371 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483794 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.011218
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1966 % / 98.7856 %
|
||
|
||
||T1||/||T2|| : 0.1014
|
||
|
||
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 | | -0.066287 |
|
||
| 3 2 | 1 1 | 25 | | 0.066287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.469418 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.489684 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.469418 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.489684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.020177
|
||
|
||
|
||
Printed all double excitations greater than 0.198980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2571 %
|
||
|
||
Double Excitation Contribution (+/-): 4.4499 % / 90.2930 %
|
||
|
||
||T1||/||T2|| : 0.2356
|
||
|
||
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 | | 0.145668 |
|
||
| 2 3 | 2 1 | 41 | | 0.055493 |
|
||
| 3 2 | 1 1 | 25 | | -0.145668 |
|
||
| 3 2 | 2 1 | 26 | | -0.055493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.648430 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.359639 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.266841 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.359639 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.266841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
|
||
Printed all single excitations greater than 0.045857
|
||
|
||
|
||
Printed all double excitations greater than 0.194672
|
||
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= 0.327724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278398 7.575587
|
||
2 0.331193 9.012220
|
||
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= 0.331193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278294 7.572758
|
||
2 0.331073 9.008955
|
||
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= 0.331073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278297 7.572857
|
||
2 0.331077 9.009066
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.991034245416984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0678 % / 99.6163 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
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 | | -0.034888 |
|
||
| 3 2 | 1 1 | 25 | | -0.034888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483914 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483173 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483914 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.011240
|
||
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1933 % / 98.7733 %
|
||
|
||
||T1||/||T2|| : 0.1022
|
||
|
||
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 | | -0.066781 |
|
||
| 3 2 | 1 1 | 25 | | 0.066781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.471038 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.488563 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.471038 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.488563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.020331
|
||
|
||
|
||
Printed all double excitations greater than 0.198964
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279864 7.615486
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279818 7.614238
|
||
|
||
Converged root to diff. 0.000046 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.042293260831741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.6158 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
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 | | -0.034917 |
|
||
| 3 2 | 1 1 | 25 | | -0.034917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483955 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483094 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483955 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.011250
|
||
|
||
|
||
Printed all double excitations greater than 0.199683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.552826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1839148369 5.0045772899
|
||
2 0.2691392578 7.3236517507
|
||
3 0.5054524884 13.7540618611
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.138196519305140
|
||
@@ 5 2 -109.052972098418522
|
||
@@ 5 3 -108.816658867869990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8750 %
|
||
|
||
Double Excitation Contribution : 4.1250 %
|
||
|
||
||T1||/||T2|| : 4.8210
|
||
|
||
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 | | -0.687614 |
|
||
| 7 3 | 1 1 | 101 | | 0.687614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.050831 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.065185 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.050831 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.065185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195832
|
||
|
||
Printed all double excitations greater than 0.040620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3759 %
|
||
|
||
Double Excitation Contribution : 3.6241 %
|
||
|
||
||T1||/||T2|| : 5.1568
|
||
|
||
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 | | -0.279670 |
|
||
| 5 1 | 2 3 | 58 | | -0.287899 |
|
||
| 6 2 | 1 1 | 85 | | 0.624584 |
|
||
| 7 3 | 1 1 | 101 | | 0.624584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059287 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5536 %
|
||
|
||
Double Excitation Contribution : 7.4464 %
|
||
|
||
||T1||/||T2|| : 3.5255
|
||
|
||
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 | | 0.891445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058322 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.081466 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081304 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081304 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.062456 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.062456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9087
|
||
|
||
Printed all single excitations greater than 0.192410
|
||
|
||
Printed all double excitations greater than 0.054576
|
||
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= 0.505452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185664 5.052168
|
||
2 0.274203 7.461439
|
||
3 0.506997 13.796098
|
||
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= 0.506997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185611 5.050742
|
||
2 0.274045 7.457146
|
||
3 0.506949 13.794796
|
||
|
||
Converged root to diff. 0.000048 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.815161905226930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8603 %
|
||
|
||
Double Excitation Contribution : 4.1397 %
|
||
|
||
||T1||/||T2|| : 4.8121
|
||
|
||
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 | | -0.687494 |
|
||
| 7 3 | 1 1 | 101 | | 0.687494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.050632 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.065013 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.050632 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.065013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195817
|
||
|
||
Printed all double excitations greater than 0.040693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3422 %
|
||
|
||
Double Excitation Contribution : 3.6578 %
|
||
|
||
||T1||/||T2|| : 5.1322
|
||
|
||
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 | | -0.287927 |
|
||
| 5 1 | 2 3 | 58 | | -0.292686 |
|
||
| 6 2 | 1 1 | 85 | | 0.621368 |
|
||
| 7 3 | 1 1 | 101 | | 0.621368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059156 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196308
|
||
|
||
Printed all double excitations greater than 0.038251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5885 %
|
||
|
||
Double Excitation Contribution : 7.4115 %
|
||
|
||
||T1||/||T2|| : 3.5345
|
||
|
||
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 | | 0.889995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058288 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.081235 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081132 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081132 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.062331 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.062331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9072
|
||
|
||
Printed all single excitations greater than 0.192446
|
||
|
||
Printed all double excitations greater than 0.054448
|
||
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= 0.274045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192714 5.244021
|
||
2 0.292922 7.970819
|
||
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= 0.292922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192215 5.230426
|
||
2 0.291683 7.937087
|
||
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= 0.291683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192246 5.231286
|
||
2 0.291767 7.939375
|
||
|
||
Converged root to diff. -0.000084 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.030344672154442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8071 %
|
||
|
||
Double Excitation Contribution : 4.1929 %
|
||
|
||
||T1||/||T2|| : 4.7802
|
||
|
||
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 | | -0.687046 |
|
||
| 7 3 | 1 1 | 101 | | 0.687046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.049842 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.064317 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.049842 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.064317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195762
|
||
|
||
Printed all double excitations greater than 0.040953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2091 %
|
||
|
||
Double Excitation Contribution : 3.7909 %
|
||
|
||
||T1||/||T2|| : 5.0378
|
||
|
||
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 | | -0.319731 |
|
||
| 5 1 | 2 3 | 58 | | -0.310412 |
|
||
| 6 2 | 1 1 | 85 | | 0.608300 |
|
||
| 7 3 | 1 1 | 101 | | 0.608300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058463 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.196173
|
||
|
||
Printed all double excitations greater than 0.038940
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194750 5.299422
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194693 5.297876
|
||
|
||
Converged root to diff. 0.000057 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.127417981498482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7888 %
|
||
|
||
Double Excitation Contribution : 4.2112 %
|
||
|
||
||T1||/||T2|| : 4.7693
|
||
|
||
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 | | -0.686881 |
|
||
| 7 3 | 1 1 | 101 | | 0.686881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.049511 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.064019 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.049511 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.064019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195744
|
||
|
||
Printed all double excitations greater than 0.041042
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.394501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0824762804 2.2442937530
|
||
2 0.1306641438 3.5555522184
|
||
3 0.3873432370 10.5401456422
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.239635075889467
|
||
@@ 5 2 -109.191447212484348
|
||
@@ 5 3 -108.934768119280633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.5052 %
|
||
|
||
||T1||/||T2|| : 12.1746
|
||
|
||
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 | | 0.692354 |
|
||
| 7 3 | 1 1 | 101 | | 0.692354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003824 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006080 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005916 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005085 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004161 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004161 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006080 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005916 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005085 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003824 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004663 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008457 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004305 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004787 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003994 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003676 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010621 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003647 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003281 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004787 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003676 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003647 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003281 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003510 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003638 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003638 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003883 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008457 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007484 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004360 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004305 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010621 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004663 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007066 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005291 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004054 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011169 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004914 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004244 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006441 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011169 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006441 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005179 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003299 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004614 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003489 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003449 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003555 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006626 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004180 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004066 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005179 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003742 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014025 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004061 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004245 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006120 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004568 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004271 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003771 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006563 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003454 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011315 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007111 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006942 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003481 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003890 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003825 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011315 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007111 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003725 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003698 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004054 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011169 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006441 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011169 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004914 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004244 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006441 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003299 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004614 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003489 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003449 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003555 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006626 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005179 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004180 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004066 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005179 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003742 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011315 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007111 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004568 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004245 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006120 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004271 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006942 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003481 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003890 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003825 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007111 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014025 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004061 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003771 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006563 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003454 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011315 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003725 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003698 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003883 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007484 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004360 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007066 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005291 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003510 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003638 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1105 % / 0.5901 %
|
||
|
||
||T1||/||T2|| : 11.9049
|
||
|
||
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 | | 0.696017 |
|
||
| 7 3 | 1 1 | 101 | | -0.696017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003439 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006029 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005582 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004993 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003953 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003953 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006029 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005582 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004993 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003439 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004149 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009100 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011051 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006956 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004295 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004684 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009874 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006791 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003894 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003722 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003630 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004510 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004530 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009609 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003482 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003450 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004684 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003894 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003630 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003482 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003450 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004510 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004530 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005370 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009100 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004193 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011051 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003848 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006956 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004295 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009609 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004149 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009874 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006791 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003722 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004062 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011200 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004891 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004254 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006438 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003840 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003577 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003596 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006212 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003814 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004581 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003648 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003350 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013945 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003941 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005686 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004312 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003485 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003920 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004226 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004720 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006692 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003480 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003427 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011135 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007012 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003517 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003540 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003667 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004062 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011200 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004891 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004254 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006438 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003840 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003577 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006212 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003814 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004581 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003648 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003517 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004312 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003920 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005686 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003485 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004226 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003427 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007012 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003350 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013945 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004720 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006692 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003480 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011135 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003540 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003667 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005414 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005769 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003522 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007653 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005732 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005067 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006331 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005414 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005769 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003522 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005370 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007653 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004193 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003848 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005732 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005067 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006331 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.003348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 1.3555 %
|
||
|
||
||T1||/||T2|| : 7.8299
|
||
|
||
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 | | 0.823722 |
|
||
| 5 1 | 2 3 | 58 | | 0.511685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034812 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034812 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027236 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025337
|
||
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= 0.387343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.082534 2.245872
|
||
2 0.130813 3.559610
|
||
3 0.387398 10.541629
|
||
|
||
Converged root to diff. -0.000055 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.934713607234485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.5052 %
|
||
|
||
||T1||/||T2|| : 12.1745
|
||
|
||
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 | | 0.692353 |
|
||
| 7 3 | 1 1 | 101 | | 0.692353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003824 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006080 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005916 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005085 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004161 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004161 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006080 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005916 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005085 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003824 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004663 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008457 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004305 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004787 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003994 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003676 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010621 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003647 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003280 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004787 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003676 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003647 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003280 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003510 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003638 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003638 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003883 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008457 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007484 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004360 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004305 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010621 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004663 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007066 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005291 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004054 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011169 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004914 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004244 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006441 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011169 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006441 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005179 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003299 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004614 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003489 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003449 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003555 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006627 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004180 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004066 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005179 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003742 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014026 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004061 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004245 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006120 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004568 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004272 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003771 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006563 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003454 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011315 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007111 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006942 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003481 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003890 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003825 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011315 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007111 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003725 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003698 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004054 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011169 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006441 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011169 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004914 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004244 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006441 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003299 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004614 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003489 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003449 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003555 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006627 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005179 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004180 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004066 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005179 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003742 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011315 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007111 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004568 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004245 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006120 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004272 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006942 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003481 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003890 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003825 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007111 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014026 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004061 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003771 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006563 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003454 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011315 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003725 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003698 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003883 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007484 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004360 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007066 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005291 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003510 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003638 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1105 % / 0.5901 %
|
||
|
||
||T1||/||T2|| : 11.9049
|
||
|
||
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 | | 0.696017 |
|
||
| 7 3 | 1 1 | 101 | | -0.696017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003439 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006029 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005582 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004993 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003953 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003953 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006029 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005582 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004993 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003439 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004149 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009100 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011051 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006956 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004295 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004684 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009874 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006791 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003894 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003722 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003630 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004510 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004530 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009609 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003482 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003450 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004684 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003894 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003630 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003482 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003450 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004510 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004530 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005370 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009100 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004193 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011051 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003848 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006956 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004295 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009609 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004149 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009874 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006791 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003722 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004062 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011200 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004891 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004254 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006438 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003840 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003577 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003596 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006212 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003814 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004581 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003648 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003350 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013945 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003941 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005686 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004312 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003485 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003920 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004226 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004720 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006692 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003480 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003427 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011135 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007012 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003517 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003540 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003667 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004062 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011200 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004891 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004254 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006438 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003840 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003577 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006212 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003814 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004581 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003648 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003517 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004312 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003920 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005686 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003485 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004226 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003427 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007012 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003350 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013945 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004720 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006692 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003480 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011135 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003540 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003667 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005414 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005769 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003522 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007653 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005732 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005067 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006331 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005414 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005769 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003522 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005370 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007653 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004193 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003848 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005732 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005067 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006331 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.003348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 1.3555 %
|
||
|
||
||T1||/||T2|| : 7.8299
|
||
|
||
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 | | 0.823722 |
|
||
| 5 1 | 2 3 | 58 | | 0.511684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034812 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034812 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027236 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025337
|
||
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= 0.130813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084551 2.300752
|
||
2 0.135527 3.687876
|
||
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= 0.135527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084522 2.299970
|
||
2 0.135456 3.685939
|
||
|
||
Converged root to diff. 0.000071 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.186655578904094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.5001 %
|
||
|
||
||T1||/||T2|| : 12.2279
|
||
|
||
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 | | 0.692085 |
|
||
| 7 3 | 1 1 | 101 | | 0.692085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003862 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006118 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005940 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005111 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004166 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004166 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006118 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005940 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005111 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003862 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004596 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008304 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004231 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004612 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003973 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003554 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010488 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003602 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004612 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003973 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003554 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003602 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003486 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003595 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003606 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004012 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008304 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007568 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004443 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004231 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010488 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004596 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006963 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005231 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004052 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011115 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004895 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004237 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006432 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011115 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006432 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005155 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003301 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004578 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003443 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003437 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003559 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006617 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004142 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004003 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005155 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003735 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013842 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004022 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004252 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006117 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004573 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004276 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003577 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006458 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003423 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011265 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007101 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006912 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003470 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003885 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003819 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011265 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007101 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003726 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003694 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004052 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011115 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006432 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011115 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004895 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004237 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006432 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003301 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004578 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003443 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003437 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003559 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006617 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005155 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004142 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004003 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005155 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003735 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011265 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007101 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004573 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004252 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006117 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004276 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006912 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003470 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003885 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003819 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007101 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013842 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004022 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003577 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006458 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003423 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011265 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003726 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003694 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004012 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007568 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004443 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006963 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005231 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003486 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003595 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 0.5933 %
|
||
|
||
||T1||/||T2|| : 11.8935
|
||
|
||
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 | | 0.695755 |
|
||
| 7 3 | 1 1 | 101 | | -0.695755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003477 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006090 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005630 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005041 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003986 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003986 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006090 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005630 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005041 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003477 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004070 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009779 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011562 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007377 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004456 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004478 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009847 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006770 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003865 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003711 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003628 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004477 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004500 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009469 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003438 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003410 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004478 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003865 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003628 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003438 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003410 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004477 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004500 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005115 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009779 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004093 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011562 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003723 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007377 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004456 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009469 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004070 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009847 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006770 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003711 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004065 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011148 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004884 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004255 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006433 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003356 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003826 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003531 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003590 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006210 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004329 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003778 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004552 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003652 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013840 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003921 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005713 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004348 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003517 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003927 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004237 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004416 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006610 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003467 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003422 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011081 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007002 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003514 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003543 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003663 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004065 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003356 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011148 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004884 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004255 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006433 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003826 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003531 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003590 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006210 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004329 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003778 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004552 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003652 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003514 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004348 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003927 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005713 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003517 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004237 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003422 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007002 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013840 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003921 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004416 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006610 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003467 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011081 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003543 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003663 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005396 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005750 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003518 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007571 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005724 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005045 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006308 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004192 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005396 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005750 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003518 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005115 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007571 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004093 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003723 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005724 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005045 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006308 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003351
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.084522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084863 2.309244
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.084863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084861 2.309190
|
||
|
||
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 -109.237250179344414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1641 % / 0.4993 %
|
||
|
||
||T1||/||T2|| : 12.2372
|
||
|
||
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 | | 0.692045 |
|
||
| 7 3 | 1 1 | 101 | | 0.692045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003868 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006122 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005944 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005114 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004168 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004168 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006122 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005944 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005114 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003868 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004584 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008279 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004217 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004587 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003969 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003884 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003535 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010467 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003595 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004587 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003969 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003884 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003535 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003595 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003480 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003586 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003599 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004028 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008279 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007581 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004455 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004217 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010467 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004584 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006942 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005219 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004052 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011104 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004893 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004236 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006430 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011104 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006430 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005152 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003302 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004572 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003437 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003434 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003560 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006615 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004133 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003993 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005152 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003735 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013813 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004015 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004252 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006116 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004573 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004275 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003548 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006442 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003418 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011257 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007099 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006906 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003467 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003884 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003818 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011257 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007099 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003726 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003693 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004052 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011104 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006430 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011104 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004893 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004236 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006430 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003302 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004572 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003437 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003434 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003560 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006615 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005152 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004133 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003993 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005152 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003735 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011257 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007099 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004573 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004252 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006116 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004275 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006906 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003467 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003884 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003818 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013813 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004015 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003548 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006442 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003418 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011257 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003726 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003693 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004028 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007581 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004455 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006942 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005219 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003480 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003586 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.627607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1960032562 5.3335199104
|
||
2 0.4166581894 11.3378460772
|
||
3 0.5707283920 15.5303095533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.126108100064215
|
||
@@ 6 2 -108.905453166799589
|
||
@@ 6 3 -108.751382964281945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6731 %
|
||
|
||
Double Excitation Contribution : 6.3269 %
|
||
|
||
||T1||/||T2|| : 3.8478
|
||
|
||
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 | | 0.958315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051433 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065984 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079266 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133530 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193570
|
||
|
||
Printed all double excitations greater than 0.050307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8441 %
|
||
|
||
Double Excitation Contribution : 5.1559 %
|
||
|
||
||T1||/||T2|| : 4.2890
|
||
|
||
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 | | 0.862735 |
|
||
| 5 2 | 2 1 | 50 | | 0.409492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.095434 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194776
|
||
|
||
Printed all double excitations greater than 0.045413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8863 %
|
||
|
||
Double Excitation Contribution : 66.1137 %
|
||
|
||
||T1||/||T2|| : 0.7159
|
||
|
||
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 | | -0.539508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.228639 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597441 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.418479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.116424
|
||
|
||
Printed all double excitations greater than 0.162621
|
||
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= 0.570728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197245 5.367296
|
||
2 0.418311 11.382829
|
||
3 0.573530 15.606547
|
||
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= 0.573530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197187 5.365743
|
||
2 0.418233 11.380711
|
||
3 0.573397 15.602931
|
||
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= 0.573397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197190 5.365815
|
||
2 0.418237 11.380808
|
||
3 0.573404 15.603119
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.748707265048736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6716 %
|
||
|
||
Double Excitation Contribution : 6.3284 %
|
||
|
||
||T1||/||T2|| : 3.8473
|
||
|
||
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 | | 0.958240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051236 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065817 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079451 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133786 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.193568
|
||
|
||
Printed all double excitations greater than 0.050313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8764 %
|
||
|
||
Double Excitation Contribution : 5.1236 %
|
||
|
||
||T1||/||T2|| : 4.3032
|
||
|
||
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 | | 0.862229 |
|
||
| 5 2 | 2 1 | 50 | | 0.410700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.094419 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194809
|
||
|
||
Printed all double excitations greater than 0.045271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3610 %
|
||
|
||
Double Excitation Contribution : 65.6390 %
|
||
|
||
||T1||/||T2|| : 0.7235
|
||
|
||
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 | | -0.543617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.226226 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.594624 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.417928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.117236
|
||
|
||
Printed all double excitations greater than 0.162036
|
||
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= 0.418237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200113 5.445354
|
||
2 0.422147 11.487199
|
||
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= 0.422147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200050 5.443635
|
||
2 0.422058 11.484785
|
||
|
||
Converged root to diff. 0.000089 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.900053260915797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6785 %
|
||
|
||
Double Excitation Contribution : 6.3215 %
|
||
|
||
||T1||/||T2|| : 3.8495
|
||
|
||
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 | | 0.958121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050750 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065388 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079735 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.134214 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.193575
|
||
|
||
Printed all double excitations greater than 0.050285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9529 %
|
||
|
||
Double Excitation Contribution : 5.0471 %
|
||
|
||
||T1||/||T2|| : 4.3374
|
||
|
||
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 | | 0.861036 |
|
||
| 5 2 | 2 1 | 50 | | 0.413555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.092018 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044932
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203383 5.534326
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203341 5.533187
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.118770485663887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7067 %
|
||
|
||
Double Excitation Contribution : 6.2933 %
|
||
|
||
||T1||/||T2|| : 3.8587
|
||
|
||
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 | | 0.958093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.064845 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079792 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.134353 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193604
|
||
|
||
Printed all double excitations greater than 0.050173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.621486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1556073474 4.2342913172
|
||
2 0.3770645133 10.2604473432
|
||
3 0.5530364924 15.0488884765
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.166504008802690
|
||
@@ 6 2 -108.945046842951513
|
||
@@ 6 3 -108.769074863859231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2461 % / 1.1720 %
|
||
|
||
||T1||/||T2|| : 8.3375
|
||
|
||
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 | | 0.980436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026750 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048394 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 0.9936 %
|
||
|
||
||T1||/||T2|| : 9.2771
|
||
|
||
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 | | 0.848531 |
|
||
| 5 2 | 2 1 | 50 | | 0.467973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.035591 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9739 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8946 % / 70.1315 %
|
||
|
||
||T1||/||T2|| : 0.4522
|
||
|
||
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 | | 0.147522 |
|
||
| 5 2 | 2 1 | 50 | | -0.082674 |
|
||
| 6 1 | 1 2 | 17 | | 0.353302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.545311 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.336809 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.569752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
|
||
Printed all single excitations greater than 0.082399
|
||
|
||
|
||
Printed all double excitations greater than 0.182237
|
||
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= 0.553036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157016 4.272628
|
||
2 0.378758 10.306528
|
||
3 0.556785 15.150889
|
||
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= 0.556785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156948 4.270784
|
||
2 0.378677 10.304316
|
||
3 0.556592 15.145639
|
||
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= 0.556592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156952 4.270879
|
||
2 0.378681 10.304430
|
||
3 0.556602 15.145898
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.765509845788529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2448 % / 1.1721 %
|
||
|
||
||T1||/||T2|| : 8.3413
|
||
|
||
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 | | 0.980340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026707 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048451 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.9859 %
|
||
|
||
||T1||/||T2|| : 9.3119
|
||
|
||
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 | | 0.847626 |
|
||
| 5 2 | 2 1 | 50 | | 0.469382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.035154 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.1464 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4993 % / 69.3543 %
|
||
|
||
||T1||/||T2|| : 0.4708
|
||
|
||
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 | | 0.148965 |
|
||
| 5 2 | 2 1 | 50 | | -0.087883 |
|
||
| 6 1 | 1 2 | 17 | | 0.367275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.538105 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.331489 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.570283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.085197
|
||
|
||
|
||
Printed all double excitations greater than 0.180946
|
||
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= 0.378681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160027 4.354543
|
||
2 0.382412 10.405967
|
||
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= 0.382412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159975 4.353134
|
||
2 0.382348 10.404224
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.939763165021901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2415 % / 1.1705 %
|
||
|
||
||T1||/||T2|| : 8.3560
|
||
|
||
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 | | 0.980140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026603 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048511 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.023765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 0.9691 %
|
||
|
||
||T1||/||T2|| : 9.3892
|
||
|
||
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 | | 0.845626 |
|
||
| 5 2 | 2 1 | 50 | | 0.472472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.034197 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021181
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162982 4.434970
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162950 4.434105
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.159160999682413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 1.1655 %
|
||
|
||
||T1||/||T2|| : 8.3824
|
||
|
||
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 | | 0.979968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026481 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048441 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.627607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1960032562 5.3335199104
|
||
2 0.4166581894 11.3378460772
|
||
3 0.5707283920 15.5303095533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.126108100064215
|
||
@@ 7 2 -108.905453166799603
|
||
@@ 7 3 -108.751382964281945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6731 %
|
||
|
||
Double Excitation Contribution : 6.3269 %
|
||
|
||
||T1||/||T2|| : 3.8478
|
||
|
||
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 | | 0.958315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051433 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065984 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133530 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079266 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193570
|
||
|
||
Printed all double excitations greater than 0.050307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8441 %
|
||
|
||
Double Excitation Contribution : 5.1559 %
|
||
|
||
||T1||/||T2|| : 4.2890
|
||
|
||
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 | | 0.862735 |
|
||
| 5 3 | 2 1 | 58 | | 0.409492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.095434 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194776
|
||
|
||
Printed all double excitations greater than 0.045413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8863 %
|
||
|
||
Double Excitation Contribution : 66.1137 %
|
||
|
||
||T1||/||T2|| : 0.7159
|
||
|
||
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 | | -0.539508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597441 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.228639 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.418479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.116424
|
||
|
||
Printed all double excitations greater than 0.162621
|
||
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= 0.570728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197245 5.367296
|
||
2 0.418311 11.382829
|
||
3 0.573530 15.606547
|
||
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= 0.573530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197187 5.365743
|
||
2 0.418233 11.380711
|
||
3 0.573397 15.602931
|
||
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= 0.573397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197190 5.365815
|
||
2 0.418237 11.380808
|
||
3 0.573404 15.603119
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.748707265048751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6716 %
|
||
|
||
Double Excitation Contribution : 6.3284 %
|
||
|
||
||T1||/||T2|| : 3.8473
|
||
|
||
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 | | 0.958240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051236 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065817 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133786 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079451 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.193568
|
||
|
||
Printed all double excitations greater than 0.050313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8764 %
|
||
|
||
Double Excitation Contribution : 5.1236 %
|
||
|
||
||T1||/||T2|| : 4.3032
|
||
|
||
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 | | 0.862229 |
|
||
| 5 3 | 2 1 | 58 | | 0.410700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.094419 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.194809
|
||
|
||
Printed all double excitations greater than 0.045271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3610 %
|
||
|
||
Double Excitation Contribution : 65.6390 %
|
||
|
||
||T1||/||T2|| : 0.7235
|
||
|
||
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 | | -0.543617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.594624 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.226226 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.417928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.117236
|
||
|
||
Printed all double excitations greater than 0.162036
|
||
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= 0.418237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200113 5.445354
|
||
2 0.422147 11.487199
|
||
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= 0.422147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200050 5.443635
|
||
2 0.422058 11.484785
|
||
|
||
Converged root to diff. 0.000089 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.900053260915797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6785 %
|
||
|
||
Double Excitation Contribution : 6.3215 %
|
||
|
||
||T1||/||T2|| : 3.8495
|
||
|
||
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 | | 0.958121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050750 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065388 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.134214 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079735 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.193575
|
||
|
||
Printed all double excitations greater than 0.050285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9529 %
|
||
|
||
Double Excitation Contribution : 5.0471 %
|
||
|
||
||T1||/||T2|| : 4.3374
|
||
|
||
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 | | 0.861036 |
|
||
| 5 3 | 2 1 | 58 | | 0.413555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.092018 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044932
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203383 5.534326
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203341 5.533187
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.118770485663887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7067 %
|
||
|
||
Double Excitation Contribution : 6.2933 %
|
||
|
||
||T1||/||T2|| : 3.8587
|
||
|
||
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 | | 0.958093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.064845 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.134353 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079792 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193604
|
||
|
||
Printed all double excitations greater than 0.050173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.621486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1556073474 4.2342913172
|
||
2 0.3770645133 10.2604473432
|
||
3 0.5530364924 15.0488884765
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.166504008802690
|
||
@@ 7 2 -108.945046842951498
|
||
@@ 7 3 -108.769074863859231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2461 % / 1.1720 %
|
||
|
||
||T1||/||T2|| : 8.3375
|
||
|
||
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 | | 0.980436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026750 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025618 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198577
|
||
|
||
|
||
Printed all double excitations greater than 0.023817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 0.9936 %
|
||
|
||
||T1||/||T2|| : 9.2771
|
||
|
||
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 | | 0.848531 |
|
||
| 5 3 | 2 1 | 58 | | 0.467973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.035591 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9739 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8946 % / 70.1315 %
|
||
|
||
||T1||/||T2|| : 0.4522
|
||
|
||
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 | | 0.147522 |
|
||
| 5 3 | 2 1 | 58 | | -0.082674 |
|
||
| 7 1 | 1 2 | 17 | | 0.353302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.545311 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.336809 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.569752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
|
||
Printed all single excitations greater than 0.082399
|
||
|
||
|
||
Printed all double excitations greater than 0.182237
|
||
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= 0.553036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157016 4.272628
|
||
2 0.378758 10.306528
|
||
3 0.556785 15.150889
|
||
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= 0.556785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156948 4.270784
|
||
2 0.378677 10.304316
|
||
3 0.556592 15.145639
|
||
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= 0.556592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156952 4.270879
|
||
2 0.378681 10.304430
|
||
3 0.556602 15.145898
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.765509845788529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2448 % / 1.1721 %
|
||
|
||
||T1||/||T2|| : 8.3413
|
||
|
||
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 | | 0.980340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026707 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025973 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.9859 %
|
||
|
||
||T1||/||T2|| : 9.3119
|
||
|
||
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 | | 0.847626 |
|
||
| 5 3 | 2 1 | 58 | | 0.469382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.035154 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.1464 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4993 % / 69.3543 %
|
||
|
||
||T1||/||T2|| : 0.4708
|
||
|
||
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 | | 0.148965 |
|
||
| 5 3 | 2 1 | 58 | | -0.087883 |
|
||
| 7 1 | 1 2 | 17 | | 0.367275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.538105 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.331489 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.570283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.085197
|
||
|
||
|
||
Printed all double excitations greater than 0.180946
|
||
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= 0.378681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160027 4.354543
|
||
2 0.382412 10.405967
|
||
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= 0.382412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159975 4.353134
|
||
2 0.382348 10.404224
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.939763165021901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2415 % / 1.1705 %
|
||
|
||
||T1||/||T2|| : 8.3560
|
||
|
||
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 | | 0.980140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026603 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026694 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.023765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 0.9691 %
|
||
|
||
||T1||/||T2|| : 9.3892
|
||
|
||
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 | | 0.845626 |
|
||
| 5 3 | 2 1 | 58 | | 0.472472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.034197 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021181
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162982 4.434970
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162950 4.434105
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.159160999682413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 1.1655 %
|
||
|
||
||T1||/||T2|| : 8.3824
|
||
|
||
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 | | 0.979968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026481 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027286 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.716705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1561859936 4.2500370814
|
||
2 0.1767147712 4.8086535359
|
||
3 0.6808194876 18.5260406546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.165925362597605
|
||
@@ 8 2 -109.145396585001166
|
||
@@ 8 3 -108.641291868650882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3974 %
|
||
|
||
Double Excitation Contribution : 2.6026 %
|
||
|
||
||T1||/||T2|| : 6.1174
|
||
|
||
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 | | -0.692190 |
|
||
| 7 2 | 1 1 | 25 | | 0.692190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006899 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006899 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009758 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009808 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008486 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009758 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009808 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008486 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011270 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007432 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009746 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007431 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011319 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006769 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.021927 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011416 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011020 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011029 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017046 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017883 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012167 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011029 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012418 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008378 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011319 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006769 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017046 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017883 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012167 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011029 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.021927 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011416 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011020 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011029 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012418 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008378 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009746 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007431 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011270 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007432 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008036 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021670 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012535 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021670 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012535 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007107 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007553 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006791 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012195 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009405 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009405 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007674 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007674 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008315 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008315 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022293 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022293 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014068 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014068 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006865 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007671 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008036 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021670 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012535 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021670 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012535 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009405 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007107 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007553 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006791 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012195 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009405 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022293 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008315 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007674 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007674 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008315 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014068 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014068 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022293 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006865 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007671 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011319 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006769 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007433 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011029 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013417 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008848 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014941 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007072 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008849 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010076 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010952 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012418 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008378 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006979 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006955 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006455 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013900 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011029 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007714 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011319 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006769 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013900 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011029 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010076 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010952 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012418 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007433 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011029 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008378 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006979 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006955 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014941 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008849 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007714 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013417 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008848 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006455 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197380
|
||
|
||
Printed all double excitations greater than 0.006453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9390 %
|
||
|
||
Double Excitation Contribution : 4.0610 %
|
||
|
||
||T1||/||T2|| : 4.8605
|
||
|
||
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 | | 0.688115 |
|
||
| 7 2 | 1 1 | 25 | | 0.688115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.051581 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.065825 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.051581 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.065825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195897
|
||
|
||
Printed all double excitations greater than 0.040304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1487 %
|
||
|
||
Double Excitation Contribution : 19.8513 %
|
||
|
||
||T1||/||T2|| : 2.0093
|
||
|
||
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 | | 0.625338 |
|
||
| 7 2 | 2 1 | 26 | | 0.625327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.111063 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.114581 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.114579 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.111064 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.100725 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.100723 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.162742 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107587 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107589 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.162743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.179052
|
||
|
||
Printed all double excitations greater than 0.089110
|
||
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= 0.680819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158021 4.299964
|
||
2 0.178470 4.856413
|
||
3 0.681939 18.556511
|
||
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= 0.681939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157968 4.298536
|
||
2 0.178419 4.855029
|
||
3 0.681908 18.555654
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.640203583406361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3802 %
|
||
|
||
Double Excitation Contribution : 2.6198 %
|
||
|
||
||T1||/||T2|| : 6.0968
|
||
|
||
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 | | -0.692061 |
|
||
| 7 2 | 1 1 | 25 | | 0.692061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006931 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006931 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009802 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009841 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008525 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009802 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009841 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008525 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011320 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007453 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009780 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007448 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011320 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006769 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022318 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011720 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011243 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011017 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017361 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018150 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012364 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011017 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012418 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008378 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011320 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006769 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017361 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018150 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012364 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011017 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022318 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011720 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011243 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011017 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012418 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008378 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009780 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007448 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011320 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007453 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008040 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021669 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012538 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021669 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012538 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007107 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007528 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006800 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012200 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009409 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009409 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007696 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007696 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008342 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008342 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022293 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022293 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014072 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014072 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006874 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007673 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008040 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021669 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012538 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021669 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012538 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009409 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007107 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007528 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006800 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012200 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009409 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022293 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008342 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007696 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007696 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008342 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014072 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014072 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022293 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006874 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007673 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011320 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006769 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007751 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011017 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013419 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008843 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014959 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007077 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008848 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009908 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010808 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012418 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008378 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006959 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006938 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.014181 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011017 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007708 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011320 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006769 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.014181 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011017 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009908 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010808 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012418 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007751 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011017 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008378 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006959 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006938 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014959 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008848 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007708 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013419 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008843 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197363
|
||
|
||
Printed all double excitations greater than 0.006474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9232 %
|
||
|
||
Double Excitation Contribution : 4.0768 %
|
||
|
||
||T1||/||T2|| : 4.8507
|
||
|
||
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 | | 0.687996 |
|
||
| 7 2 | 1 1 | 25 | | 0.687995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.051410 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.065676 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.051410 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.065676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.040382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3349 %
|
||
|
||
Double Excitation Contribution : 19.6651 %
|
||
|
||
||T1||/||T2|| : 2.0212
|
||
|
||
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 | | 0.626000 |
|
||
| 7 2 | 2 1 | 26 | | 0.625993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.110888 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.114276 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.114276 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.110889 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099389 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099388 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.161962 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107003 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107004 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.161964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.179259
|
||
|
||
Printed all double excitations greater than 0.088691
|
||
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= 0.178419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175064 4.763727
|
||
2 0.195076 5.308278
|
||
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= 0.195076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174666 4.752900
|
||
2 0.194682 5.297579
|
||
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= 0.194682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174675 4.753146
|
||
2 0.194691 5.297822
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.127419971123132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2232 %
|
||
|
||
Double Excitation Contribution : 2.7768 %
|
||
|
||
||T1||/||T2|| : 5.9172
|
||
|
||
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 | | -0.690861 |
|
||
| 7 2 | 1 1 | 25 | | 0.690861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007212 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007212 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010208 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010170 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008871 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010208 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010170 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008871 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011780 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007636 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010044 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007587 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011303 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006765 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025715 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014200 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.013133 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010912 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019971 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020308 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.014011 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006770 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010912 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012389 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008362 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011303 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006765 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019971 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020308 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.014011 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006770 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010912 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025715 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014200 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.013133 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010912 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012389 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008362 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010044 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007587 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011780 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007636 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008067 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021616 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012553 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021616 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012553 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007066 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007278 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006852 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012227 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009397 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009397 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007848 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007848 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008538 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008538 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022233 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022233 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014085 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014085 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006907 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007687 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008067 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021616 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012553 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021616 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012553 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009397 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007066 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007278 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006852 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012227 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009397 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022233 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008538 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007848 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007848 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008538 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014085 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014085 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022233 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006907 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007687 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011303 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006765 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009785 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010369 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010912 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013340 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008770 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015076 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007105 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008819 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.008350 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009454 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012389 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008362 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006765 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006756 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016477 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006845 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010912 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007635 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011303 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006765 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016477 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006845 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010912 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.008350 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.009454 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012389 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009785 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010369 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010912 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008362 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006765 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006756 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015076 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008819 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007635 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013340 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008770 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197204
|
||
|
||
Printed all double excitations greater than 0.006665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7889 %
|
||
|
||
Double Excitation Contribution : 4.2111 %
|
||
|
||
||T1||/||T2|| : 4.7694
|
||
|
||
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 | | 0.686883 |
|
||
| 7 2 | 1 1 | 25 | | 0.686883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049522 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.064029 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049522 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.064029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195744
|
||
|
||
Printed all double excitations greater than 0.041042
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175152 4.766130
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175141 4.765839
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.146970006828440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2191 %
|
||
|
||
Double Excitation Contribution : 2.7809 %
|
||
|
||
||T1||/||T2|| : 5.9126
|
||
|
||
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 | | -0.690828 |
|
||
| 7 2 | 1 1 | 25 | | 0.690828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007221 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007221 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010220 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010179 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008881 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010220 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010179 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008881 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011787 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007640 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010047 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007589 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011301 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006765 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025795 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014267 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.013185 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010909 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020034 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020365 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.014055 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006787 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010909 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012387 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008361 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011301 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006765 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020034 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020365 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.014055 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006787 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010909 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025795 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014267 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.013185 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010909 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012387 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008361 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010047 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007589 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011787 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007640 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008068 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021612 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012553 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021612 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012553 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007064 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007273 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006854 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012227 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009396 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009396 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007850 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007850 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008542 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008542 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022230 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022230 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014085 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014085 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006910 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007685 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008068 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021612 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012553 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021612 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012553 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009396 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007064 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007273 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006854 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012227 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009396 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022230 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008542 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007850 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007850 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008542 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014085 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014085 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022230 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006910 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007685 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011301 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006765 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009883 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010442 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010909 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013334 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008767 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015074 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007105 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008818 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.008310 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009416 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012387 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008361 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006761 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006751 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016541 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006902 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010909 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007633 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011301 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006765 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016541 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006902 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010909 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.008310 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.009416 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012387 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009883 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010442 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010909 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008361 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006761 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006751 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015074 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008818 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007633 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013334 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008767 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197199
|
||
|
||
Printed all double excitations greater than 0.006670
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.716521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1215797473 3.3083532147
|
||
2 0.1507528273 4.1021931030
|
||
3 0.6237538244 16.9732049676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.200531608992293
|
||
@@ 8 2 -109.171358528995668
|
||
@@ 8 3 -108.698357531868680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1140 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 11.9478
|
||
|
||
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 | | 0.696493 |
|
||
| 7 2 | 1 1 | 25 | | 0.696493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003880 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003880 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003373 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005911 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005488 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004899 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003373 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005911 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005488 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004899 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005729 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003943 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005130 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004972 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003706 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012373 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007388 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006661 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005853 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012373 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004377 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007388 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004061 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006661 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005130 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004972 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003706 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005729 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003943 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004054 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011265 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006442 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004894 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004249 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003853 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003653 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003599 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006206 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004616 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004359 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003855 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003630 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003896 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014064 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003958 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005627 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004232 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003889 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003418 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004190 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003516 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005271 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006800 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003485 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005095 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003431 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011204 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007021 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003532 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003665 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004054 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004894 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004249 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011265 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006442 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004616 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003853 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003653 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003599 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006206 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004359 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003855 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003630 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011204 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004232 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005627 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003418 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004190 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003889 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003431 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003516 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007021 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003896 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014064 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003958 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005271 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006800 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003485 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005095 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003532 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003665 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005436 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005790 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003523 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003456 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005750 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003943 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007242 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003626 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004327 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003723 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005061 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006358 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004204 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003554 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003514 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005212 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004110 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003935 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005436 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005790 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003523 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005212 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004110 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003723 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005061 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006358 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005853 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004377 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003456 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004061 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005750 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004204 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003554 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003514 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007242 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004327 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003935 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003943 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.003336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1339 % / 1.0573 %
|
||
|
||
||T1||/||T2|| : 9.1079
|
||
|
||
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 | | 0.696669 |
|
||
| 7 2 | 1 1 | 25 | | -0.696669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.027035 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.033560 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.027035 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.033560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7722 % / 96.6006 %
|
||
|
||
||T1||/||T2|| : 0.1643
|
||
|
||
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 | | 0.049121 |
|
||
| 6 3 | 2 1 | 42 | | -0.045149 |
|
||
| 7 2 | 2 1 | 26 | | -0.045149 |
|
||
| 8 1 | 1 3 | 17 | | -0.128484 |
|
||
| 8 1 | 2 3 | 18 | | 0.047363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673563 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.032417
|
||
|
||
|
||
Printed all double excitations greater than 0.197355
|
||
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= 0.623754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124714 3.393652
|
||
2 0.154174 4.195282
|
||
3 0.628337 17.097922
|
||
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= 0.628337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124577 3.389917
|
||
2 0.154026 4.191271
|
||
3 0.628118 17.091963
|
||
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= 0.628118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124584 3.390094
|
||
2 0.154033 4.191463
|
||
3 0.628131 17.092322
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.693980046649671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.5848 %
|
||
|
||
||T1||/||T2|| : 11.9309
|
||
|
||
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 | | 0.696331 |
|
||
| 7 2 | 1 1 | 25 | | 0.696331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003907 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003907 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003394 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005952 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005520 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004931 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003394 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005952 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005520 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004931 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005739 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003949 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005380 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005178 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003848 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012559 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007561 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006785 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005693 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012559 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004313 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007561 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003991 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006785 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005380 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005178 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003848 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005739 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003949 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004057 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011246 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006442 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004894 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004251 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003850 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003629 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003599 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004606 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004357 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003844 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003637 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003707 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014027 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003953 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005647 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004261 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003902 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003442 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004204 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003517 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005084 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006765 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003484 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005087 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003430 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011184 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007019 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003536 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003666 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004057 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004894 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004251 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011246 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006442 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004606 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003850 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003629 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003599 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004357 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003844 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003637 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011184 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004261 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005647 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003442 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004204 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003902 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003430 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003517 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007019 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003707 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014027 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003953 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005084 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006765 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003484 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005087 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003536 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003666 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005430 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005785 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003523 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003354 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003660 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005744 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003933 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007219 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004311 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003578 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004935 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006351 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004202 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003532 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003494 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004917 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004317 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003922 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005430 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005785 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003523 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004917 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004317 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003578 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004935 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006351 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005693 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003354 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004313 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003660 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003991 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005744 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004202 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003532 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003494 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007219 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004311 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003922 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003933 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.003341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 1.0553 %
|
||
|
||
||T1||/||T2|| : 9.1196
|
||
|
||
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 | | 0.696534 |
|
||
| 7 2 | 1 1 | 25 | | -0.696534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.026681 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.033318 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.026681 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.033318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7659 % / 96.5137 %
|
||
|
||
||T1||/||T2|| : 0.1672
|
||
|
||
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 | | 0.050258 |
|
||
| 6 3 | 2 1 | 42 | | -0.047252 |
|
||
| 7 2 | 2 1 | 26 | | -0.047252 |
|
||
| 8 1 | 1 3 | 17 | | -0.130030 |
|
||
| 8 1 | 2 3 | 18 | | 0.047551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673052 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.032988
|
||
|
||
|
||
Printed all double excitations greater than 0.197261
|
||
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= 0.154033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135160 3.677889
|
||
2 0.165850 4.513018
|
||
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= 0.165850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134968 3.672679
|
||
2 0.165630 4.507026
|
||
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= 0.165630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134972 3.672772
|
||
2 0.165634 4.507129
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.156477398547153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1088 % / 0.5930 %
|
||
|
||
||T1||/||T2|| : 11.8943
|
||
|
||
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 | | 0.695784 |
|
||
| 7 2 | 1 1 | 25 | | 0.695784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003981 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003981 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003473 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006084 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005623 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005036 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003473 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006084 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005623 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005036 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005752 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003957 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.006126 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005778 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004266 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013073 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008045 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007143 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005139 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013073 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004103 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008045 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003738 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007143 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006126 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005778 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004266 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005752 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003957 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004064 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011155 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006433 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004885 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004255 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003828 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003535 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003591 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004554 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004331 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003783 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003652 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013856 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003925 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005710 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004343 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003928 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003514 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004238 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003514 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004447 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006621 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003469 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005048 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003423 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011088 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007004 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003542 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003664 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004064 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004885 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004255 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011155 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006433 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004554 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003828 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003535 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003591 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004331 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003783 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003652 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011088 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004343 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005710 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003514 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004238 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003928 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003423 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003514 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007004 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013856 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003925 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004447 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006621 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003469 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005048 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003542 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003664 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005398 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005753 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003519 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004221 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004261 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005725 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003874 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007114 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004244 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004499 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006311 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004193 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003442 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003415 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003996 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004923 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003869 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005398 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005753 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003519 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003996 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004923 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004499 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006311 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005139 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004221 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004103 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004261 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003738 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005725 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004193 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003442 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003415 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007114 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004244 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003869 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003874 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1288 % / 1.0436 %
|
||
|
||
||T1||/||T2|| : 9.1813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.696089 |
|
||
| 7 2 | 1 1 | 25 | | -0.696089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.025359 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.032384 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.025359 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.032384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021655
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135460 3.686059
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135453 3.685858
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.186658560949525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 0.5933 %
|
||
|
||
||T1||/||T2|| : 11.8929
|
||
|
||
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 | | 0.695763 |
|
||
| 7 2 | 1 1 | 25 | | 0.695763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003988 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003988 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003477 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006089 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005632 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005040 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003477 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006089 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005632 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005040 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005749 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003956 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.006151 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005808 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004284 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013088 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008069 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007158 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005119 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013088 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004100 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008069 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003725 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007158 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006151 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005808 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004284 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005749 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003956 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004065 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011151 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006433 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004885 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004255 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003827 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003533 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003591 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004554 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004329 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003780 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003653 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013845 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003922 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005717 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004348 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003926 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003517 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004236 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003514 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004426 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006614 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003467 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005046 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003422 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011085 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007003 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003543 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003663 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004065 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004885 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004255 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011151 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006433 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004554 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003827 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003533 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003591 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004329 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003780 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003653 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011085 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004348 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005717 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003517 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004236 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003926 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003422 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003514 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007003 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013845 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003922 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004426 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006614 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003467 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005046 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003543 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003663 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005396 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005751 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003518 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004252 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004285 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005725 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003868 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007103 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004239 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004484 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006309 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004193 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003439 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003410 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003961 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004948 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003867 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005396 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005751 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003518 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003961 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004948 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004484 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006309 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005119 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004252 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004100 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004285 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003725 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005725 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004193 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003439 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003410 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007103 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004239 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003867 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003868 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003352
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
Total MP2 energy: -109.3460334705
|
||
Total CC2 energy: -109.3796115754
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5432054 | 14.78137 | 119219.808 | 92.66 |
|
||
| ^1Ag | 2 | 0.6442998 | 17.53229 | 141407.462 | 92.88 |
|
||
| ^1Ag | 3 | 0.6510003 | 17.71462 | 142878.048 | 90.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5210343 | 14.17806 | 114353.808 | 97.36 |
|
||
| ^3Ag | 2 | 0.6123942 | 16.66409 | 134404.993 | 97.09 |
|
||
| ^3Ag | 3 | 0.6418856 | 17.46660 | 140877.607 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4557838 | 12.40251 | 100032.979 | 82.97 |
|
||
| ^1B3u | 2 | 0.5728397 | 15.58776 | 125723.772 | 95.85 |
|
||
| ^1B3u | 3 | 0.6269018 | 17.05887 | 137589.042 | 92.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3874637 | 10.54342 | 85038.453 | 96.35 |
|
||
| ^3B3u | 2 | 0.5550381 | 15.10335 | 121816.777 | 98.72 |
|
||
| ^3B3u | 3 | 0.6193636 | 16.85374 | 135934.586 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4557838 | 12.40251 | 100032.979 | 82.97 |
|
||
| ^1B2u | 2 | 0.5728397 | 15.58776 | 125723.772 | 95.85 |
|
||
| ^1B2u | 3 | 0.6269018 | 17.05887 | 137589.042 | 92.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3874637 | 10.54342 | 85038.453 | 96.35 |
|
||
| ^3B2u | 2 | 0.5550381 | 15.10335 | 121816.777 | 98.72 |
|
||
| ^3B2u | 3 | 0.6193636 | 16.85374 | 135934.586 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6442989 | 17.53227 | 141407.266 | 90.36 |
|
||
| ^1B1g | 2 | 0.6509104 | 17.71217 | 142858.317 | 91.27 |
|
||
| ^1B1g | 3 | 0.9554661 | 25.99955 | 209700.560 | 25.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6418860 | 17.46661 | 140877.696 | 97.67 |
|
||
| ^3B1g | 2 | 0.6506379 | 17.70476 | 142798.507 | 97.25 |
|
||
| ^3B1g | 3 | 0.9557347 | 26.00686 | 209759.512 | 70.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2700704 | 7.34899 | 59273.596 | 97.03 |
|
||
| ^1B1u | 2 | 0.3797965 | 10.33479 | 83355.693 | 96.25 |
|
||
| ^1B1u | 3 | 0.5291605 | 14.39919 | 116137.307 | 93.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1581348 | 4.30307 | 34706.568 | 99.34 |
|
||
| ^3B1u | 2 | 0.2023806 | 5.50706 | 44417.404 | 99.30 |
|
||
| ^3B1u | 3 | 0.4224930 | 11.49662 | 92726.487 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2365967 | 6.43812 | 51926.976 | 93.90 |
|
||
| ^1B2g | 2 | 0.4965449 | 13.51167 | 108979.005 | 97.15 |
|
||
| ^1B2g | 3 | 0.6622605 | 18.02103 | 145349.388 | 94.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2015479 | 5.48440 | 44234.659 | 98.33 |
|
||
| ^3B2g | 2 | 0.4531116 | 12.32979 | 99446.497 | 99.24 |
|
||
| ^3B2g | 3 | 0.6527906 | 17.76334 | 143270.973 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2365967 | 6.43812 | 51926.976 | 93.90 |
|
||
| ^1B3g | 2 | 0.4965449 | 13.51167 | 108979.005 | 97.15 |
|
||
| ^1B3g | 3 | 0.6622605 | 18.02103 | 145349.388 | 94.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2015479 | 5.48440 | 44234.659 | 98.33 |
|
||
| ^3B3g | 2 | 0.4531116 | 12.32979 | 99446.497 | 99.24 |
|
||
| ^3B3g | 3 | 0.6527906 | 17.76334 | 143270.973 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2424843 | 6.59833 | 53219.145 | 97.51 |
|
||
| ^1Au | 2 | 0.2700704 | 7.34899 | 59273.608 | 97.03 |
|
||
| ^1Au | 3 | 0.7578257 | 20.62149 | 166323.525 | 94.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2023794 | 5.50702 | 44417.144 | 99.30 |
|
||
| ^3Au | 2 | 0.2400573 | 6.53229 | 52686.495 | 99.08 |
|
||
| ^3Au | 3 | 0.7540830 | 20.51964 | 165502.087 | 98.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8364061545
|
||
2 ^1Ag -108.7353117642
|
||
3 ^1Ag -108.7286112836
|
||
1 ^3Ag -108.8585772821
|
||
2 ^3Ag -108.7672173619
|
||
3 ^3Ag -108.7377259610
|
||
1 ^1B3u -108.9238277815
|
||
2 ^1B3u -108.8067719134
|
||
3 ^1B3u -108.7527097682
|
||
1 ^3B3u -108.9921478706
|
||
2 ^3B3u -108.8245734947
|
||
3 ^3B3u -108.7602480241
|
||
1 ^1B2u -108.9238277815
|
||
2 ^1B2u -108.8067719134
|
||
3 ^1B2u -108.7527097682
|
||
1 ^3B2u -108.9921478706
|
||
2 ^3B2u -108.8245734947
|
||
3 ^3B2u -108.7602480241
|
||
1 ^1B1g -108.7353126584
|
||
2 ^1B1g -108.7287011833
|
||
3 ^1B1g -108.4241455127
|
||
1 ^3B1g -108.7377255581
|
||
2 ^3B1g -108.7289736991
|
||
3 ^3B1g -108.4238769053
|
||
1 ^1B1u -109.1095411997
|
||
2 ^1B1u -108.9998150893
|
||
3 ^1B1u -108.8504510652
|
||
1 ^3B1u -109.2214768162
|
||
2 ^3B1u -109.1772309901
|
||
3 ^3B1u -108.9571186110
|
||
1 ^1B2g -109.1430148636
|
||
2 ^1B2g -108.8830666862
|
||
3 ^1B2g -108.7173510307
|
||
1 ^3B2g -109.1780636389
|
||
2 ^3B2g -108.9264999917
|
||
3 ^3B2g -108.7268209852
|
||
1 ^1B3g -109.1430148636
|
||
2 ^1B3g -108.8830666862
|
||
3 ^1B3g -108.7173510307
|
||
1 ^3B3g -109.1780636389
|
||
2 ^3B3g -108.9264999917
|
||
3 ^3B3g -108.7268209852
|
||
1 ^1Au -109.1371273088
|
||
2 ^1Au -109.1095411416
|
||
3 ^1Au -108.6217858264
|
||
1 ^3Au -109.1772321731
|
||
2 ^3Au -109.1395542402
|
||
3 ^3Au -108.6255285770
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
Total RSTAR energy: -109.3796115754
|
||
Total CCSD energy: -109.2746535466
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3578069 | 9.73642 | 78529.534 | 1.49 |
|
||
| ^1Ag | 2 | 0.4916231 | 13.37774 | 107898.793 | 20.00 |
|
||
| ^1Ag | 3 | 0.4976304 | 13.54121 | 109217.248 | 1.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3563642 | 9.69716 | 78212.891 | 0.41 |
|
||
| ^3Ag | 2 | 0.5305909 | 14.43811 | 116451.250 | 98.35 |
|
||
| ^3Ag | 3 | 0.5350687 | 14.55996 | 117433.995 | 38.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4103494 | 11.16618 | 90061.290 | 48.44 |
|
||
| ^1B3u | 2 | 0.5262795 | 14.32079 | 115504.996 | 39.84 |
|
||
| ^1B3u | 3 | 0.5382646 | 14.64693 | 118135.427 | 90.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3735229 | 10.16408 | 81978.807 | 94.99 |
|
||
| ^3B3u | 2 | 0.4221939 | 11.48848 | 92660.849 | 5.11 |
|
||
| ^3B3u | 3 | 0.4835133 | 13.15707 | 106118.897 | 19.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4103494 | 11.16618 | 90061.290 | 48.44 |
|
||
| ^1B2u | 2 | 0.5262795 | 14.32079 | 115504.996 | 39.84 |
|
||
| ^1B2u | 3 | 0.5382646 | 14.64693 | 118135.427 | 90.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3735229 | 10.16408 | 81978.807 | 94.99 |
|
||
| ^3B2u | 2 | 0.4221939 | 11.48848 | 92660.849 | 5.11 |
|
||
| ^3B2u | 3 | 0.4835133 | 13.15707 | 106118.897 | 19.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4180417 | 11.37549 | 91749.543 | 0.03 |
|
||
| ^1B1g | 2 | 0.4916231 | 13.37774 | 107898.788 | 11.93 |
|
||
| ^1B1g | 3 | 0.4976303 | 13.54121 | 109217.221 | 0.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3563642 | 9.69716 | 78212.890 | 0.41 |
|
||
| ^3B1g | 2 | 0.4153782 | 11.30302 | 91164.982 | 1.85 |
|
||
| ^3B1g | 3 | 0.5134494 | 13.97167 | 112689.126 | 30.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2091785 | 5.69204 | 45909.385 | 95.47 |
|
||
| ^1B1u | 2 | 0.3531824 | 9.61058 | 77514.572 | 95.75 |
|
||
| ^1B1u | 3 | 0.5528261 | 15.04316 | 121331.312 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0789742 | 2.14900 | 17332.829 | 99.41 |
|
||
| ^3B1u | 2 | 0.1383569 | 3.76488 | 30365.839 | 99.30 |
|
||
| ^3B1u | 3 | 0.3945011 | 10.73492 | 86582.986 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2105456 | 5.72924 | 46209.419 | 94.52 |
|
||
| ^1B2g | 2 | 0.4408124 | 11.99511 | 96747.130 | 95.90 |
|
||
| ^1B2g | 3 | 0.6276067 | 17.07805 | 137743.745 | 91.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1674953 | 4.55778 | 36760.963 | 98.76 |
|
||
| ^3B2g | 2 | 0.3947178 | 10.74082 | 86630.537 | 99.06 |
|
||
| ^3B2g | 3 | 0.6214861 | 16.91150 | 136400.425 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2105456 | 5.72924 | 46209.419 | 94.52 |
|
||
| ^1B3g | 2 | 0.4408124 | 11.99511 | 96747.130 | 95.90 |
|
||
| ^1B3g | 3 | 0.6276067 | 17.07805 | 137743.745 | 91.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1674953 | 4.55778 | 36760.963 | 98.76 |
|
||
| ^3B3g | 2 | 0.3947178 | 10.74082 | 86630.537 | 99.06 |
|
||
| ^3B3g | 3 | 0.6214861 | 16.91150 | 136400.425 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1871452 | 5.09248 | 41073.616 | 96.85 |
|
||
| ^1Au | 2 | 0.2091788 | 5.69204 | 45909.437 | 95.47 |
|
||
| ^1Au | 3 | 0.7167047 | 19.50253 | 157298.503 | 88.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1383563 | 3.76487 | 30365.707 | 99.30 |
|
||
| ^3Au | 2 | 0.1758320 | 4.78463 | 38590.658 | 98.89 |
|
||
| ^3Au | 3 | 0.7165213 | 19.49754 | 157258.248 | 97.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9168466571
|
||
2 ^1Ag -108.7830304656
|
||
3 ^1Ag -108.7770231434
|
||
1 ^3Ag -108.9182893925
|
||
2 ^3Ag -108.7440626043
|
||
3 ^3Ag -108.7395848895
|
||
1 ^1B3u -108.8643041104
|
||
2 ^1B3u -108.7483740565
|
||
3 ^1B3u -108.7363889291
|
||
1 ^3B3u -108.9011306170
|
||
2 ^3B3u -108.8524596482
|
||
3 ^3B3u -108.7911402699
|
||
1 ^1B2u -108.8643041104
|
||
2 ^1B2u -108.7483740565
|
||
3 ^1B2u -108.7363889291
|
||
1 ^3B2u -108.9011306170
|
||
2 ^3B2u -108.8524596482
|
||
3 ^3B2u -108.7911402699
|
||
1 ^1B1g -108.8566118642
|
||
2 ^1B1g -108.7830304901
|
||
3 ^1B1g -108.7770232699
|
||
1 ^3B1g -108.9182893953
|
||
2 ^3B1g -108.8592753235
|
||
3 ^3B1g -108.7612041031
|
||
1 ^1B1u -109.0654749972
|
||
2 ^1B1u -108.9214711652
|
||
3 ^1B1u -108.7218274052
|
||
1 ^3B1u -109.1956793646
|
||
2 ^3B1u -109.1362966046
|
||
3 ^3B1u -108.8801524316
|
||
1 ^1B2g -109.0641079399
|
||
2 ^1B2g -108.8338411821
|
||
3 ^1B2g -108.6470468579
|
||
1 ^3B2g -109.1071582740
|
||
2 ^3B2g -108.8799357724
|
||
3 ^3B2g -108.6531674780
|
||
1 ^1B3g -109.0641079399
|
||
2 ^1B3g -108.8338411821
|
||
3 ^1B3g -108.6470468579
|
||
1 ^3B3g -109.1071582740
|
||
2 ^3B3g -108.8799357724
|
||
3 ^3B3g -108.6531674780
|
||
1 ^1Au -109.0875083819
|
||
2 ^1Au -109.0654747584
|
||
3 ^1Au -108.5579488242
|
||
1 ^3Au -109.1362972019
|
||
2 ^3Au -109.0988215717
|
||
3 ^3Au -108.5581322411
|
||
|
||
|
||
Total SCF energy: -108.7251904748
|
||
Total RSTAR energy: -109.2746535466
|
||
Total CC3 energy: -109.3221113562
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2775031 | 7.55124 | 60904.899 | 0.97 |
|
||
| ^1Ag | 2 | 0.4036575 | 10.98408 | 88592.572 | 0.34 |
|
||
| ^1Ag | 3 | 0.4163716 | 11.33005 | 91383.008 | 6.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2798194 | 7.61427 | 61413.256 | 0.32 |
|
||
| ^3Ag | 2 | 0.4421445 | 12.03136 | 97039.509 | 7.96 |
|
||
| ^3Ag | 3 | 0.4451808 | 12.11399 | 97705.894 | 4.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3370057 | 9.17039 | 73964.207 | 17.52 |
|
||
| ^1B3u | 2 | 0.4403525 | 11.98260 | 96646.194 | 6.84 |
|
||
| ^1B3u | 3 | 0.4862891 | 13.23260 | 106728.113 | 65.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3201823 | 8.71260 | 70271.890 | 6.99 |
|
||
| ^3B3u | 2 | 0.3405574 | 9.26704 | 74743.716 | 58.71 |
|
||
| ^3B3u | 3 | 0.3981160 | 10.83329 | 87376.371 | 79.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3370057 | 9.17039 | 73964.207 | 17.52 |
|
||
| ^1B2u | 2 | 0.4403525 | 11.98260 | 96646.194 | 6.84 |
|
||
| ^1B2u | 3 | 0.4862891 | 13.23260 | 106728.113 | 65.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3201823 | 8.71260 | 70271.890 | 6.99 |
|
||
| ^3B2u | 2 | 0.3405574 | 9.26704 | 74743.716 | 58.71 |
|
||
| ^3B2u | 3 | 0.3981160 | 10.83329 | 87376.371 | 79.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3440345 | 9.36165 | 75506.842 | 0.03 |
|
||
| ^1B1g | 2 | 0.4036566 | 10.98405 | 88592.374 | 0.18 |
|
||
| ^1B1g | 3 | 0.4163673 | 11.32993 | 91382.066 | 3.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2798181 | 7.61424 | 61412.973 | 0.32 |
|
||
| ^3B1g | 2 | 0.3310771 | 9.00907 | 72663.026 | 1.03 |
|
||
| ^3B1g | 3 | 0.4244433 | 11.54969 | 93154.546 | 5.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1946934 | 5.29788 | 42730.256 | 95.79 |
|
||
| ^1B1u | 2 | 0.2917667 | 7.93938 | 64035.385 | 96.21 |
|
||
| ^1B1u | 3 | 0.5069495 | 13.79480 | 111262.543 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0848612 | 2.30919 | 18624.875 | 99.34 |
|
||
| ^3B1u | 2 | 0.1354558 | 3.68594 | 29729.107 | 99.30 |
|
||
| ^3B1u | 3 | 0.3873977 | 10.54163 | 85023.977 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2033409 | 5.53319 | 44628.162 | 93.71 |
|
||
| ^1B2g | 2 | 0.4220581 | 11.48478 | 92631.044 | 94.95 |
|
||
| ^1B2g | 3 | 0.5734041 | 15.60312 | 125847.650 | 34.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1629504 | 4.43410 | 35763.469 | 98.60 |
|
||
| ^3B2g | 2 | 0.3823482 | 10.40422 | 83915.728 | 98.88 |
|
||
| ^3B2g | 3 | 0.5566015 | 15.14590 | 122159.910 | 18.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2033409 | 5.53319 | 44628.162 | 93.71 |
|
||
| ^1B3g | 2 | 0.4220581 | 11.48478 | 92631.044 | 94.95 |
|
||
| ^1B3g | 3 | 0.5734041 | 15.60312 | 125847.650 | 34.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1629504 | 4.43410 | 35763.469 | 98.60 |
|
||
| ^3B3g | 2 | 0.3823482 | 10.40422 | 83915.728 | 98.88 |
|
||
| ^3B3g | 3 | 0.5566015 | 15.14590 | 122159.910 | 18.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1751413 | 4.76584 | 38439.083 | 97.22 |
|
||
| ^1Au | 2 | 0.1946914 | 5.29782 | 42729.820 | 95.79 |
|
||
| ^1Au | 3 | 0.6819078 | 18.55565 | 149661.456 | 80.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1354528 | 3.68586 | 29728.452 | 99.30 |
|
||
| ^3Au | 2 | 0.1656340 | 4.50713 | 36352.451 | 98.83 |
|
||
| ^3Au | 3 | 0.6281313 | 17.09232 | 137858.886 | 2.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0446082174
|
||
2 ^1Ag -108.9184538920
|
||
3 ^1Ag -108.9057397335
|
||
1 ^3Ag -109.0422919693
|
||
2 ^3Ag -108.8799668163
|
||
3 ^3Ag -108.8769305449
|
||
1 ^1B3u -108.9851056307
|
||
2 ^1B3u -108.8817588903
|
||
3 ^1B3u -108.8358222870
|
||
1 ^3B3u -109.0019290625
|
||
2 ^3B3u -108.9815539229
|
||
3 ^3B3u -108.9239953122
|
||
1 ^1B2u -108.9851056307
|
||
2 ^1B2u -108.8817588903
|
||
3 ^1B2u -108.8358222870
|
||
1 ^3B2u -109.0019290625
|
||
2 ^3B2u -108.9815539229
|
||
3 ^3B2u -108.9239953122
|
||
1 ^1B1g -108.9780768683
|
||
2 ^1B1g -108.9184547978
|
||
3 ^1B1g -108.9057440231
|
||
1 ^3B1g -109.0422932608
|
||
2 ^3B1g -108.9910342454
|
||
3 ^3B1g -108.8976680096
|
||
1 ^1B1u -109.1274179815
|
||
2 ^1B1u -109.0303446722
|
||
3 ^1B1u -108.8151619052
|
||
1 ^3B1u -109.2372501793
|
||
2 ^3B1u -109.1866555789
|
||
3 ^3B1u -108.9347136072
|
||
1 ^1B2g -109.1187704857
|
||
2 ^1B2g -108.9000532609
|
||
3 ^1B2g -108.7487072650
|
||
1 ^3B2g -109.1591609997
|
||
2 ^3B2g -108.9397631650
|
||
3 ^3B2g -108.7655098458
|
||
1 ^1B3g -109.1187704857
|
||
2 ^1B3g -108.9000532609
|
||
3 ^1B3g -108.7487072650
|
||
1 ^3B3g -109.1591609997
|
||
2 ^3B3g -108.9397631650
|
||
3 ^3B3g -108.7655098458
|
||
1 ^1Au -109.1469700068
|
||
2 ^1Au -109.1274199711
|
||
3 ^1Au -108.6402035834
|
||
1 ^3Au -109.1866585609
|
||
2 ^3Au -109.1564773985
|
||
3 ^3Au -108.6939800466
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 123071.538 30873.059
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 22:05:51 2020
|
||
Host name : nazare054.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 34 hours 11 minutes 15 seconds
|
||
Total wall time used in DALTON: 8 hours 34 minutes 34 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 22:05:51 2020
|
||
Host name : nazare054.cluster
|