16109 lines
654 KiB
Plaintext
16109 lines
654 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:12:23 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 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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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-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.40000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 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: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.02 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) : Wed Oct 9 09:12:23 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.565771697 1.64D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.014841
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.690004579 2.08D-01 -1.24D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011400
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.693506191 5.80D-02 -3.50D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012825
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.693830186 1.18D-02 -3.24D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012286
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.693844259 1.93D-03 -1.41D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012356
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.693844676 2.34D-04 -4.17D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012338
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.693844682 2.92D-05 -6.07D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012339
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.693844682 1.85D-06 -9.28D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012339
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.693844682 1.85D-07 -2.98D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.693844682311 1.85D-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 -15.78182761 -1.23996654 -0.57504965 0.84552691 0.96660857
|
||
1.88642557 2.20557141 3.70435794
|
||
|
||
2 B3u -0.48701254 0.91876819 1.70258297
|
||
|
||
3 B2u -0.48701254 0.91876819 1.70258297
|
||
|
||
4 B1g 1.88642557
|
||
|
||
5 B1u -15.78102685 -0.88177233 0.31792459 0.85671613 1.32216379
|
||
2.10315375 3.04408399 4.06454037
|
||
|
||
6 B2g 0.01888838 1.00242884 2.56133655
|
||
|
||
7 B3g 0.01888838 1.00242884 2.56133655
|
||
|
||
8 Au 2.10315375
|
||
|
||
E(LUMO) : 0.01888838 au (symmetry 6)
|
||
- E(HOMO) : -0.48701254 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.50590092 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.693844682311
|
||
@ Nuclear repulsion: 17.500000000000
|
||
@ Electronic energy: -126.193844682311
|
||
|
||
@ Final gradient norm: 0.000000185101
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:12:23 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7070 0.0026 -0.0022 -0.4048 0.1057 0.0000 0.1532
|
||
2 N :s 0.0005 0.6708 0.2060 -1.7292 0.3603 0.0000 0.7005
|
||
3 N :s 0.0013 -0.1030 0.1218 2.2180 -0.2841 -0.0000 -0.6260
|
||
4 N :pz -0.0015 -0.1792 0.6686 -0.2368 -0.9005 0.0000 -0.5585
|
||
5 N :pz 0.0011 0.0406 -0.0494 0.2756 1.1802 -0.0000 0.5573
|
||
6 N :dxx -0.0005 -0.0039 0.0025 -0.1015 -0.0141 -0.3466 0.2071
|
||
7 N :dyy -0.0005 -0.0039 0.0025 -0.1015 -0.0141 0.3466 0.2071
|
||
8 N :dzz -0.0005 0.0153 -0.0220 -0.1506 0.1294 -0.0000 -0.3406
|
||
|
||
Orbital 8
|
||
1 N :s 0.1917
|
||
2 N :s 2.1039
|
||
3 N :s -0.2568
|
||
5 N :pz -0.0504
|
||
6 N :dxx -0.5679
|
||
7 N :dyy -0.5679
|
||
8 N :dzz -0.4615
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6050 -1.0589 0.1097
|
||
2 N :px 0.0419 1.1185 -0.0014
|
||
3 N :dxz -0.0337 0.0405 0.6433
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6050 -1.0589 0.1097
|
||
2 N :py 0.0419 1.1185 -0.0014
|
||
3 N :dyz -0.0337 0.0405 0.6433
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6932
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0103 0.0040 -0.0892 0.6053 -0.0000 -0.2762
|
||
2 N :s 0.0001 0.7417 -0.3812 -0.4178 2.3507 -0.0000 -0.7745
|
||
3 N :s -0.0002 0.0022 -0.6753 -0.0580 -4.8000 0.0000 2.7316
|
||
4 N :pz -0.0013 0.2040 0.6373 -0.9730 -0.3134 0.0000 -0.3230
|
||
5 N :pz 0.0016 -0.0318 0.6964 1.6019 1.8666 -0.0000 -1.2671
|
||
6 N :dxx -0.0004 0.0001 -0.0046 -0.0190 0.1165 -0.3610 -0.3549
|
||
7 N :dyy -0.0004 0.0001 -0.0046 -0.0190 0.1165 0.3610 -0.3549
|
||
8 N :dzz -0.0001 -0.0065 0.0108 -0.1008 0.1206 -0.0000 0.5626
|
||
|
||
Orbital 8
|
||
1 N :s 0.1091
|
||
2 N :s 1.8401
|
||
3 N :s 0.9237
|
||
4 N :pz 0.2211
|
||
5 N :pz -0.5633
|
||
6 N :dxx -0.5804
|
||
7 N :dyy -0.5804
|
||
8 N :dzz -0.6805
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6627 -1.0464 0.0602
|
||
2 N :px 0.1745 1.4568 -0.3145
|
||
3 N :dxz 0.0106 0.0166 0.8267
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6627 -1.0464 0.0602
|
||
2 N :py 0.1745 1.4568 -0.3145
|
||
3 N :dyz 0.0106 0.0166 0.8267
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7219
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:12:23 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7818
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7810
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1638291344927296
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1623457002432076
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1847008800863250
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1902353263318730
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1903759173013952
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1904227390518685
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1904215732984511
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1904220581985498
|
||
Iter. 8: Coupled cluster CC2 energy : -109.1904223791698882
|
||
Iter. 9: Coupled cluster CC2 energy : -109.1904222956177932
|
||
Iter. 10: Coupled cluster CC2 energy : -109.1904223080945542
|
||
Iter. 11: Coupled cluster CC2 energy : -109.1904222972280962
|
||
Iter. 12: Coupled cluster CC2 energy : -109.1904222961038187
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.190422296104
|
||
Final 2-norm of the CC vector function: 1.46192273D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6938446823
|
||
|
||
Total MP2 energy: -109.1638291345
|
||
|
||
Total CC2 energy: -109.1904222961
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.977
|
||
Start vector guessed from diagonal
|
||
... selected element no.576
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7040334445 19.1577245548
|
||
2 0.8775015379 23.8780314922
|
||
3 0.9096351176 24.7524306751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.486388851609604
|
||
@@ 1 2 -108.312920758220841
|
||
@@ 1 3 -108.280787178531682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5759 %
|
||
|
||
Double Excitation Contribution : 12.4241 %
|
||
|
||
||T1||/||T2|| : 2.6550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.927345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.098742 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.096777 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.174810 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.096776 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.174804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.187164
|
||
|
||
Printed all double excitations greater than 0.070496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.5545 %
|
||
|
||
Double Excitation Contribution : 54.4455 %
|
||
|
||
||T1||/||T2|| : 0.9147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.188335 |
|
||
| 2 2 | 1 1 | 11 | | 0.438009 |
|
||
| 3 3 | 1 1 | 13 | | 0.438022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.317198 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.545716 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.317208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.134988
|
||
|
||
Printed all double excitations greater than 0.147574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.6901 %
|
||
|
||
Double Excitation Contribution : 47.3099 %
|
||
|
||
||T1||/||T2|| : 1.0553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.509235 |
|
||
| 3 3 | 1 1 | 13 | | -0.509224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.461534 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.461524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.145176
|
||
|
||
Printed all double excitations greater than 0.137564
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6463330497 17.5876169441
|
||
2 0.8996222175 24.4799658030
|
||
3 0.9153554930 24.9080900096
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.544089246363598
|
||
@@ 1 2 -108.290800078649781
|
||
@@ 1 3 -108.275066803071283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3158 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2081 % / 2.4762 %
|
||
|
||
||T1||/||T2|| : 5.1130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.969049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.048436 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.062589 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.079897 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.048436 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.062589 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.079897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.196281
|
||
|
||
|
||
Printed all double excitations greater than 0.038389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.2535 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7880 % / 0.9584 %
|
||
|
||
||T1||/||T2|| : 2.3131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.356993 |
|
||
| 2 2 | 1 1 | 11 | | -0.580280 |
|
||
| 3 3 | 1 1 | 13 | | -0.580280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.371820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.183579
|
||
|
||
|
||
Printed all double excitations greater than 0.079364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.6010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5624 % / 25.8366 %
|
||
|
||
||T1||/||T2|| : 1.6697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.602710 |
|
||
| 3 3 | 1 1 | 13 | | 0.602710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.492982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.171582
|
||
|
||
|
||
Printed all double excitations greater than 0.102760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
Start vector guessed from diagonal
|
||
... selected element no.788
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4755394229 12.9400859443
|
||
2 0.9614826527 26.1632738743
|
||
3 1.0298963537 28.0249053782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.714882873174858
|
||
@@ 2 2 -108.228939643387378
|
||
@@ 2 3 -108.160525942357552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.3353 %
|
||
|
||
Double Excitation Contribution : 16.6647 %
|
||
|
||
||T1||/||T2|| : 2.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.903640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.101194 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.106695 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.237166 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194080 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.136680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.182576
|
||
|
||
Printed all double excitations greater than 0.081645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3664 %
|
||
|
||
Double Excitation Contribution : 20.6336 %
|
||
|
||
||T1||/||T2|| : 1.9612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.854105 |
|
||
| 6 5 | 1 1 | 11 | | -0.239703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.101977 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.272133 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.246504 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.118825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.178176
|
||
|
||
Printed all double excitations greater than 0.090848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4194 %
|
||
|
||
Double Excitation Contribution : 7.5806 %
|
||
|
||
||T1||/||T2|| : 3.4917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.952555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.066230 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.077911 |
|
||
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.128715 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.120141 |
|
||
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.057750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192270
|
||
|
||
Printed all double excitations greater than 0.055066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3947649058 10.7420995237
|
||
2 0.9339973122 25.4153597144
|
||
3 1.0021793646 27.2706877379
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.795657390326781
|
||
@@ 2 2 -108.256424983865514
|
||
@@ 2 3 -108.188242931485661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8805 % / 2.5951 %
|
||
|
||
||T1||/||T2|| : 5.2699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.050282 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.050022 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.067621 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.066902 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.086708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.196494
|
||
|
||
|
||
Printed all double excitations greater than 0.037286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4126 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8192 % / 7.7682 %
|
||
|
||
||T1||/||T2|| : 2.9061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.200506 |
|
||
| 2 1 | 1 2 | 3 | | -0.899692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.195473 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.146188 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.148984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.189117
|
||
|
||
|
||
Printed all double excitations greater than 0.065076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6663 % / 1.7838 %
|
||
|
||
||T1||/||T2|| : 6.3100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.969246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | 0.032510 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.056405 |
|
||
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.045701 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.045819 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.049599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197535
|
||
|
||
|
||
Printed all double excitations greater than 0.031305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.788
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4755394106 12.9400856083
|
||
2 0.9614837165 26.1633028204
|
||
3 1.0298956056 28.0248850197
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.714882885524531
|
||
@@ 3 2 -108.228938579635241
|
||
@@ 3 3 -108.160526690521252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.3351 %
|
||
|
||
Double Excitation Contribution : 16.6649 %
|
||
|
||
||T1||/||T2|| : 2.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.903639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.136680 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.106696 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194079 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.101204 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.237166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.182576
|
||
|
||
Printed all double excitations greater than 0.081645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3662 %
|
||
|
||
Double Excitation Contribution : 20.6338 %
|
||
|
||
||T1||/||T2|| : 1.9612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.854103 |
|
||
| 7 5 | 1 1 | 11 | | 0.239701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.118823 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.246501 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.272137 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.101975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.178175
|
||
|
||
Printed all double excitations greater than 0.090849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4196 %
|
||
|
||
Double Excitation Contribution : 7.5804 %
|
||
|
||
||T1||/||T2|| : 3.4917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.952556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.066206 |
|
||
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.120145 |
|
||
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.128720 |
|
||
| 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | -0.077906 |
|
||
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.057751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192270
|
||
|
||
Printed all double excitations greater than 0.055065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3947642857 10.7420826504
|
||
2 0.9339963409 25.4153332839
|
||
3 1.0021804642 27.2707176601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.795658010410889
|
||
@@ 3 2 -108.256425955167742
|
||
@@ 3 3 -108.188241831866804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8805 % / 2.5951 %
|
||
|
||
||T1||/||T2|| : 5.2699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.050022 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.086708 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.050284 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.067621 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.066900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.196494
|
||
|
||
|
||
Printed all double excitations greater than 0.037286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4124 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8196 % / 7.7680 %
|
||
|
||
||T1||/||T2|| : 2.9060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.200516 |
|
||
| 3 1 | 1 2 | 3 | | 0.899687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.148983 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.195470 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.146201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.189116
|
||
|
||
|
||
Printed all double excitations greater than 0.065077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6658 % / 1.7842 %
|
||
|
||
||T1||/||T2|| : 6.3100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.969246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.056405 |
|
||
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.049610 |
|
||
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.045711 |
|
||
| 5 6 3 2 | 4 1 1 1 | 11 13 | (-) 542 | 0.032509 |
|
||
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.045830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197535
|
||
|
||
|
||
Printed all double excitations greater than 0.031305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.672
|
||
Start vector guessed from diagonal
|
||
... selected element no.669
|
||
Start vector guessed from diagonal
|
||
... selected element no.603
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9096348052 24.7524221752
|
||
2 0.9177164501 24.9723349196
|
||
3 1.0118017557 27.5325263175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.280787490899854
|
||
@@ 4 2 -108.272705845998928
|
||
@@ 4 3 -108.178620540445834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.8733 %
|
||
|
||
Double Excitation Contribution : 63.1267 %
|
||
|
||
||T1||/||T2|| : 0.7643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.425999 |
|
||
| 3 2 | 1 1 | 3 | | 0.425991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.358989 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.413184 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.413192 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.358997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.121447
|
||
|
||
Printed all double excitations greater than 0.158905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.6800 %
|
||
|
||
Double Excitation Contribution : 63.3200 %
|
||
|
||
||T1||/||T2|| : 0.7611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.424972 |
|
||
| 3 2 | 1 1 | 3 | | 0.424988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.388408 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.388409 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.388391 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.388392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.121128
|
||
|
||
Printed all double excitations greater than 0.159148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.683244 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.729454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.9153553269 24.9080854885
|
||
2 0.9166118030 24.9422759441
|
||
3 1.0118010756 27.5325078123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.275066969220717
|
||
@@ 4 2 -108.273810493056729
|
||
@@ 4 3 -108.178621220499124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.6012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5624 % / 25.8364 %
|
||
|
||
||T1||/||T2|| : 1.6697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.602799 |
|
||
| 3 2 | 1 1 | 3 | | 0.602622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.226315 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.266587 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.266678 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.226382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.171582
|
||
|
||
|
||
Printed all double excitations greater than 0.102760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.4771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5484 % / 29.9745 %
|
||
|
||
||T1||/||T2|| : 1.5087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.584766 |
|
||
| 3 2 | 1 1 | 3 | | -0.585064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.224301 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.304068 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.303934 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.224188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.166706
|
||
|
||
|
||
Printed all double excitations greater than 0.110495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
|
||
|
||
||T1||/||T2|| : 0.0016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.000659 |
|
||
| 2 3 | 2 1 | 6 | | 0.000907 |
|
||
| 3 2 | 1 1 | 3 | | -0.000658 |
|
||
| 3 2 | 2 1 | 4 | | -0.000907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.563858 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.424977 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.426323 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.565425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000317
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2782594891 7.5718258685
|
||
2 0.3938674285 10.7176779250
|
||
3 0.6151703631 16.7396371057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.912162806983062
|
||
@@ 5 2 -108.796554867594196
|
||
@@ 5 3 -108.575251932972463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5664 %
|
||
|
||
Double Excitation Contribution : 2.4336 %
|
||
|
||
||T1||/||T2|| : 6.3317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695836 |
|
||
| 7 3 | 1 1 | 16 | | -0.695836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036827 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040376 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040376 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036827 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043971 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197551
|
||
|
||
Printed all double excitations greater than 0.031200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7946 %
|
||
|
||
Double Excitation Contribution : 3.2054 %
|
||
|
||
||T1||/||T2|| : 5.4952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.593882 |
|
||
| 6 2 | 1 1 | 13 | | -0.545728 |
|
||
| 7 3 | 1 1 | 16 | | -0.545728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.051482 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.059979 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.059979 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.037269 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196768
|
||
|
||
Printed all double excitations greater than 0.035807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8170 %
|
||
|
||
Double Excitation Contribution : 6.1830 %
|
||
|
||
||T1||/||T2|| : 3.8953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.208774 |
|
||
| 5 1 | 1 2 | 7 | | 0.820205 |
|
||
| 6 2 | 1 1 | 13 | | 0.310371 |
|
||
| 7 3 | 1 1 | 16 | | 0.310371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.054053 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.099353 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.109731 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.109731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.193718
|
||
|
||
Printed all double excitations greater than 0.049731
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1564921101 4.2583669349
|
||
2 0.2053360965 5.5874794133
|
||
3 0.4349625674 11.8359335380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.033930185961367
|
||
@@ 5 2 -108.985086199629620
|
||
@@ 5 3 -108.755459728722641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1872 % / 0.3411 %
|
||
|
||
||T1||/||T2|| : 13.7220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697971 |
|
||
| 7 3 | 1 1 | 16 | | 0.697971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.015879 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.015144 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015879 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.015144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.4164 %
|
||
|
||
||T1||/||T2|| : 13.3684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.700766 |
|
||
| 7 3 | 1 1 | 16 | | 0.700766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.016238 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016943 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.016943 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.016238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4537 % / 0.9067 %
|
||
|
||
||T1||/||T2|| : 8.5151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.979145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045854 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045854 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037432 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2431562256 6.6166174770
|
||
2 0.5190794428 14.1248701523
|
||
3 0.7715354688 20.9945480736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.947266070536131
|
||
@@ 6 2 -108.671342853347198
|
||
@@ 6 3 -108.418886827284837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4155 %
|
||
|
||
Double Excitation Contribution : 5.5845 %
|
||
|
||
||T1||/||T2|| : 4.1118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.084928 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.128572 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194335
|
||
|
||
Printed all double excitations greater than 0.047263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7270 %
|
||
|
||
Double Excitation Contribution : 2.2730 %
|
||
|
||
||T1||/||T2|| : 6.5570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.976492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.033805 |
|
||
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.040229 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040206 |
|
||
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.034178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.197714
|
||
|
||
Printed all double excitations greater than 0.030153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1209 %
|
||
|
||
Double Excitation Contribution : 16.8791 %
|
||
|
||
||T1||/||T2|| : 2.2191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.884379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082378 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.286241 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.192657 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.182341
|
||
|
||
Printed all double excitations greater than 0.082168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2038419533 5.5468217083
|
||
2 0.4668940888 12.7048344353
|
||
3 0.7466257693 20.3167206706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.986580342841222
|
||
@@ 6 2 -108.723528207320072
|
||
@@ 6 3 -108.443796526763634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4776 % / 1.0263 %
|
||
|
||
||T1||/||T2|| : 8.0928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.031045 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.027443 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040952 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026167 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052382 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1383 % / 0.4780 %
|
||
|
||
||T1||/||T2|| : 12.6980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.977401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017882 |
|
||
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.016870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199383
|
||
|
||
|
||
Printed all double excitations greater than 0.015702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4686 % / 2.4055 %
|
||
|
||
||T1||/||T2|| : 5.8132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.959223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.045206 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.044382 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.096005 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.044886 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197105
|
||
|
||
|
||
Printed all double excitations greater than 0.033907
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2431562256 6.6166174770
|
||
2 0.5190794428 14.1248701523
|
||
3 0.7715354688 20.9945480736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.947266070536131
|
||
@@ 7 2 -108.671342853347198
|
||
@@ 7 3 -108.418886827284837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4155 %
|
||
|
||
Double Excitation Contribution : 5.5845 %
|
||
|
||
||T1||/||T2|| : 4.1118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.084928 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106708 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.128572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.194335
|
||
|
||
Printed all double excitations greater than 0.047263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7270 %
|
||
|
||
Double Excitation Contribution : 2.2730 %
|
||
|
||
||T1||/||T2|| : 6.5570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.976492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.033805 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.034178 |
|
||
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.040229 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.197714
|
||
|
||
Printed all double excitations greater than 0.030153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1209 %
|
||
|
||
Double Excitation Contribution : 16.8791 %
|
||
|
||
||T1||/||T2|| : 2.2191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.884379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082378 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.192657 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.286241 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.182341
|
||
|
||
Printed all double excitations greater than 0.082168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2038419533 5.5468217083
|
||
2 0.4668940888 12.7048344353
|
||
3 0.7466257693 20.3167206706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.986580342841222
|
||
@@ 7 2 -108.723528207320058
|
||
@@ 7 3 -108.443796526763634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4776 % / 1.0263 %
|
||
|
||
||T1||/||T2|| : 8.0928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.031045 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.027443 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041004 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052382 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026167 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1383 % / 0.4780 %
|
||
|
||
||T1||/||T2|| : 12.6980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.977401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.016870 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199383
|
||
|
||
|
||
Printed all double excitations greater than 0.015702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4686 % / 2.4055 %
|
||
|
||
||T1||/||T2|| : 5.8132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.959223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.045206 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.044886 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.096005 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.044382 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197105
|
||
|
||
|
||
Printed all double excitations greater than 0.033907
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2495468438 6.7905150440
|
||
2 0.2782592124 7.5718183382
|
||
3 1.1303861818 30.7593726996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.940875452343093
|
||
@@ 8 2 -108.912163083716663
|
||
@@ 8 3 -108.060036114268513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0984 %
|
||
|
||
Double Excitation Contribution : 1.9016 %
|
||
|
||
||T1||/||T2|| : 7.1825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.697164 |
|
||
| 7 2 | 1 1 | 3 | | 0.697165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034886 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.033546 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.033539 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.034892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.198089
|
||
|
||
Printed all double excitations greater than 0.027579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5664 %
|
||
|
||
Double Excitation Contribution : 2.4336 %
|
||
|
||
||T1||/||T2|| : 6.3318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695816 |
|
||
| 7 2 | 1 1 | 3 | | 0.695856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.032386 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.037486 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.037479 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.032396 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043971 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197551
|
||
|
||
Printed all double excitations greater than 0.031200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0484 %
|
||
|
||
Double Excitation Contribution : 9.9516 %
|
||
|
||
||T1||/||T2|| : 3.0081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.667755 |
|
||
| 7 2 | 2 1 | 4 | | 0.667907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.107373 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.125454 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.125480 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.107347 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.068978 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.068973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.189788
|
||
|
||
Printed all double excitations greater than 0.063092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2053291117 5.5872893471
|
||
2 0.2443940007 6.6502990512
|
||
3 1.1230342595 30.5593167160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.985093184436522
|
||
@@ 8 2 -108.946028295419836
|
||
@@ 8 3 -108.067388036609799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.4166 %
|
||
|
||
||T1||/||T2|| : 13.3652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700763 |
|
||
| 7 2 | 1 1 | 3 | | 0.700766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.015332 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017863 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017862 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.015332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 0.5842 %
|
||
|
||
||T1||/||T2|| : 11.4842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.701156 |
|
||
| 7 2 | 1 1 | 3 | | 0.701162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.020087 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020085 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.021769 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.021769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.017350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4825 % / 2.0891 %
|
||
|
||
||T1||/||T2|| : 6.1553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.693383 |
|
||
| 7 2 | 2 1 | 4 | | 0.693458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.048165 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.057406 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.057403 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.048168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197412
|
||
|
||
|
||
Printed all double excitations greater than 0.032072
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1904222961038187
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0300738608591189
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0872529411768710
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0934504150162070
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1000990286487280
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1015564896616610
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1018883729686166
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1019972958842317
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1020102975665083
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1020056022592684
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1020071029217462
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1020050553642875
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1020054303788100
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1020052585103315
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1020052192108096
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1020051858010618
|
||
Iter. 16: Coupled cluster CCSD energy : -109.1020051732179184
|
||
Iter. 17: Coupled cluster CCSD energy : -109.1020051710783605
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.102005171078
|
||
Final 2-norm of the CC vector function: 9.52227329D-09
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6938446823
|
||
|
||
Total RSTAR energy: -109.1904222961
|
||
|
||
Total CCSD energy: -109.1020051711
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3310939705 9.0095252401
|
||
2 0.3977262376 10.8226814626
|
||
3 0.4749148261 12.9230897990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.770911200606875
|
||
@@ 1 2 -108.704278933444257
|
||
@@ 1 3 -108.627090345015617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5446 %
|
||
|
||
Double Excitation Contribution : 99.4554 %
|
||
|
||
||T1||/||T2|| : 0.0740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.045654 |
|
||
| 3 3 | 1 1 | 13 | | -0.045655 |
|
||
| 5 5 | 1 1 | 15 | | 0.028659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394194 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394196 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.770391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.014759
|
||
|
||
Printed all double excitations greater than 0.199455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285077 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570153 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285068 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285075 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570153 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0897 %
|
||
|
||
Double Excitation Contribution : 99.9103 %
|
||
|
||
||T1||/||T2|| : 0.0300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020256 |
|
||
| 3 3 | 1 1 | 13 | | 0.020256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.694043 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.694044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.005991
|
||
|
||
Printed all double excitations greater than 0.199910
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3298022958 8.9743769834
|
||
2 0.5229441592 14.2300344374
|
||
3 0.5291915431 14.4000343990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.772202875311578
|
||
@@ 1 2 -108.579061011839258
|
||
@@ 1 3 -108.572813628014814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0454 % / 99.8532 %
|
||
|
||
||T1||/||T2|| : 0.0319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.022015 |
|
||
| 3 3 | 1 1 | 13 | | 0.022015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.985287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.006370
|
||
|
||
|
||
Printed all double excitations greater than 0.199899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.2024 %
|
||
|
||
Double Excitation Contribution (+/-): 10.2050 % / 85.5926 %
|
||
|
||
||T1||/||T2|| : 0.2094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.139860 |
|
||
| 3 3 | 1 1 | 13 | | -0.139860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.205284 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.205284 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.880642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.040999
|
||
|
||
|
||
Printed all double excitations greater than 0.195753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3483 %
|
||
|
||
Double Excitation Contribution (+/-): 79.4349 % / 15.2167 %
|
||
|
||
||T1||/||T2|| : 0.2377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.100451 |
|
||
| 3 3 | 1 1 | 13 | | 0.100451 |
|
||
| 5 5 | 1 1 | 15 | | 0.175353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.211774 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.257424 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.211774 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.257424 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.046253
|
||
|
||
|
||
Printed all double excitations greater than 0.194578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3995112438 10.8712539515
|
||
2 0.5152736750 14.0213099446
|
||
3 0.5436763849 14.7941869955
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.702493927269202
|
||
@@ 2 2 -108.586731496044294
|
||
@@ 2 3 -108.558328786174783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.4223 %
|
||
|
||
Double Excitation Contribution : 64.5777 %
|
||
|
||
||T1||/||T2|| : 0.7406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.587677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.609618 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.188371 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.442842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.119033
|
||
|
||
Printed all double excitations greater than 0.160720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.3804 %
|
||
|
||
Double Excitation Contribution : 68.6196 %
|
||
|
||
||T1||/||T2|| : 0.6762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.556206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.610351 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.482302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.112036
|
||
|
||
Printed all double excitations greater than 0.165674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.4417 %
|
||
|
||
Double Excitation Contribution : 64.5583 %
|
||
|
||
||T1||/||T2|| : 0.7409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.590369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.456001 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.182595 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.532827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
Printed all single excitations greater than 0.119066
|
||
|
||
Printed all double excitations greater than 0.160696
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3760773185 10.2335844068
|
||
2 0.3947243052 10.7409947248
|
||
3 0.4600274221 12.5179829299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.725927852560659
|
||
@@ 2 2 -108.707280865913944
|
||
@@ 2 3 -108.641977748975862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1394 % / 8.5210 %
|
||
|
||
||T1||/||T2|| : 3.2476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.948715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.170583 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.194236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.191144
|
||
|
||
|
||
Printed all double excitations greater than 0.058857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1086 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2426 % / 86.6488 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.096314 |
|
||
| 6 5 | 1 1 | 11 | | 0.099632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.627663 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.327789 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.652272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.029042
|
||
|
||
|
||
Printed all double excitations greater than 0.197880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.0136 %
|
||
|
||
Double Excitation Contribution (+/-): 32.4700 % / 36.5163 %
|
||
|
||
||T1||/||T2|| : 0.6705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.552117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.561099 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.457446 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.356882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.111380
|
||
|
||
|
||
Printed all double excitations greater than 0.166116
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3995112430 10.8712539297
|
||
2 0.5152736357 14.0213088740
|
||
3 0.5436764255 14.7941881011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.702493928068677
|
||
@@ 3 2 -108.586731535390982
|
||
@@ 3 3 -108.558328745545850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.4223 %
|
||
|
||
Double Excitation Contribution : 64.5777 %
|
||
|
||
||T1||/||T2|| : 0.7406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.587677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.188376 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.609612 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.442848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.119033
|
||
|
||
Printed all double excitations greater than 0.160720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.3804 %
|
||
|
||
Double Excitation Contribution : 68.6196 %
|
||
|
||
||T1||/||T2|| : 0.6762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.556206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.482469 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.610184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.112036
|
||
|
||
Printed all double excitations greater than 0.165674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.4419 %
|
||
|
||
Double Excitation Contribution : 64.5581 %
|
||
|
||
||T1||/||T2|| : 0.7409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.590370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182769 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.456175 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.532651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
Printed all single excitations greater than 0.119066
|
||
|
||
Printed all double excitations greater than 0.160696
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3760773493 10.2335852447
|
||
2 0.3947242538 10.7409933267
|
||
3 0.4600275900 12.5179874983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.725927821771037
|
||
@@ 3 2 -108.707280917293446
|
||
@@ 3 3 -108.641977581092476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1394 % / 8.5210 %
|
||
|
||
||T1||/||T2|| : 3.2476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.948715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.170575 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.194243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.191144
|
||
|
||
|
||
Printed all double excitations greater than 0.058857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1086 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2427 % / 86.6487 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.096314 |
|
||
| 7 5 | 1 1 | 11 | | -0.099632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.628010 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.327790 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.651922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.029042
|
||
|
||
|
||
Printed all double excitations greater than 0.197880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.0138 %
|
||
|
||
Double Excitation Contribution (+/-): 32.4702 % / 36.5161 %
|
||
|
||
||T1||/||T2|| : 0.6705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.552118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.455884 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.561100 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.358441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.111380
|
||
|
||
|
||
Printed all double excitations greater than 0.166116
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3977260990 10.8226776890
|
||
2 0.4749148600 12.9230907221
|
||
3 0.4831976353 13.1484765039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.704279072123654
|
||
@@ 4 2 -108.627090311092203
|
||
@@ 4 3 -108.618807535764446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495191 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495183 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495191 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0454 %
|
||
|
||
Double Excitation Contribution : 99.9546 %
|
||
|
||
||T1||/||T2|| : 0.0213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.014414 |
|
||
| 3 2 | 1 1 | 3 | | -0.014414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.469553 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.518480 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.518477 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.469552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.004263
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8867 %
|
||
|
||
Double Excitation Contribution : 98.1133 %
|
||
|
||
||T1||/||T2|| : 0.1387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.093431 |
|
||
| 3 2 | 1 1 | 3 | | 0.093431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.216976 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.484660 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.441129 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.441125 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.484661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.027471
|
||
|
||
Printed all double excitations greater than 0.198104
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3298023429 8.9743782649
|
||
2 0.3896589198 10.6031585783
|
||
3 0.5007162055 13.6251810478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.772202828216976
|
||
@@ 4 2 -108.712346251249400
|
||
@@ 4 3 -108.601288965587969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0454 % / 99.8532 %
|
||
|
||
||T1||/||T2|| : 0.0319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.022015 |
|
||
| 3 2 | 1 1 | 3 | | 0.022015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.490766 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494522 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494522 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.490766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.006369
|
||
|
||
|
||
Printed all double excitations greater than 0.199899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1082 % / 99.5381 %
|
||
|
||
||T1||/||T2|| : 0.0596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.041202 |
|
||
| 3 2 | 1 1 | 3 | | -0.041202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.485393 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.497796 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497796 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.485393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.011894
|
||
|
||
|
||
Printed all double excitations greater than 0.199646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3284 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9133 % / 88.7583 %
|
||
|
||
||T1||/||T2|| : 0.2127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.140913 |
|
||
| 2 3 | 2 1 | 6 | | 0.042258 |
|
||
| 3 2 | 1 1 | 3 | | 0.140913 |
|
||
| 3 2 | 2 1 | 4 | | -0.042258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.391729 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.407969 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.404406 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.404406 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.407969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9256
|
||
|
||
|
||
Printed all single excitations greater than 0.041610
|
||
|
||
|
||
Printed all double excitations greater than 0.195624
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2257685185 6.1434739006
|
||
2 0.3695544024 10.0560868311
|
||
3 0.6626681137 18.0321166449
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.876236652536036
|
||
@@ 5 2 -108.732450768643275
|
||
@@ 5 3 -108.439337057403094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9648 %
|
||
|
||
Double Excitation Contribution : 4.0352 %
|
||
|
||
||T1||/||T2|| : 4.8767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.689440 |
|
||
| 7 3 | 1 1 | 16 | | -0.689440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040218 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.072345 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.072345 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040218 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.045309 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061466 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.045309 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.195923
|
||
|
||
Printed all double excitations greater than 0.040176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1115 %
|
||
|
||
Double Excitation Contribution : 3.8885 %
|
||
|
||
||T1||/||T2|| : 4.9716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.639291 |
|
||
| 6 2 | 1 1 | 13 | | -0.514042 |
|
||
| 7 3 | 1 1 | 16 | | -0.514042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058446 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048885 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.041934 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.041934 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048885 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052434 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196073
|
||
|
||
Printed all double excitations greater than 0.039439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7366 %
|
||
|
||
Double Excitation Contribution : 8.2634 %
|
||
|
||
||T1||/||T2|| : 3.3319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.252783 |
|
||
| 5 1 | 1 2 | 7 | | 0.728911 |
|
||
| 6 2 | 1 1 | 13 | | 0.364476 |
|
||
| 7 3 | 1 1 | 16 | | 0.364476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.097477 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.099645 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.099645 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067266 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.094789 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.067266 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.094789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.191559
|
||
|
||
Printed all double excitations greater than 0.057492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0788759017 2.1463224655
|
||
2 0.1483896635 4.0378881475
|
||
3 0.4035725575 10.9817679186
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.023129269400556
|
||
@@ 5 2 -108.953615507534636
|
||
@@ 5 3 -108.698432613583435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1406 % / 0.3532 %
|
||
|
||
||T1||/||T2|| : 14.1955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697625 |
|
||
| 7 3 | 1 1 | 16 | | 0.697625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014148 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0751 % / 0.4954 %
|
||
|
||
||T1||/||T2|| : 13.2019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.700577 |
|
||
| 7 3 | 1 1 | 16 | | 0.700577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.020650 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.020650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.015106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1782 % / 1.0098 %
|
||
|
||
||T1||/||T2|| : 9.1198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.975686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.038772 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.038772 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.023620 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.023620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021800
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2189791552 5.9587259250
|
||
2 0.4639672503 12.6251911091
|
||
3 0.6473125522 17.6142705614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.883026015919384
|
||
@@ 6 2 -108.638037920764873
|
||
@@ 6 3 -108.454692618896260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4311 %
|
||
|
||
Double Excitation Contribution : 5.5689 %
|
||
|
||
||T1||/||T2|| : 4.1179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.966380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072192 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136972 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078750 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194351
|
||
|
||
Printed all double excitations greater than 0.047197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9580 %
|
||
|
||
Double Excitation Contribution : 4.0420 %
|
||
|
||
||T1||/||T2|| : 4.8724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.964088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044019 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.081078 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.046181 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.4490 %
|
||
|
||
Double Excitation Contribution : 51.5510 %
|
||
|
||
||T1||/||T2|| : 0.9694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.667088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.535181 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.188405 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.377707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.139211
|
||
|
||
Printed all double excitations greater than 0.143598
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1726354697 4.6976500939
|
||
2 0.4105700720 11.1721799752
|
||
3 0.6473189251 17.6144439778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.929369701393355
|
||
@@ 6 2 -108.691435099043630
|
||
@@ 6 3 -108.454686245960815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1750 % / 0.9805 %
|
||
|
||
||T1||/||T2|| : 9.2488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.986814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.022003 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031880 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026212 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0959 % / 0.7762 %
|
||
|
||
||T1||/||T2|| : 10.6611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.975949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.020243 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030652 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019319 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199126
|
||
|
||
|
||
Printed all double excitations greater than 0.018678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.1951 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5702 % / 37.2347 %
|
||
|
||
||T1||/||T2|| : 1.2044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.752831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.320066 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.179543 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.473890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.153877
|
||
|
||
|
||
Printed all double excitations greater than 0.127757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2189791552 5.9587259250
|
||
2 0.4639672503 12.6251911091
|
||
3 0.6473125522 17.6142705614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.883026015919384
|
||
@@ 7 2 -108.638037920764859
|
||
@@ 7 3 -108.454692618896260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4311 %
|
||
|
||
Double Excitation Contribution : 5.5689 %
|
||
|
||
||T1||/||T2|| : 4.1179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.966380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072192 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078750 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136972 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194351
|
||
|
||
Printed all double excitations greater than 0.047197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9580 %
|
||
|
||
Double Excitation Contribution : 4.0420 %
|
||
|
||
||T1||/||T2|| : 4.8724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.964088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044019 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.081078 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.046181 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.049434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.4490 %
|
||
|
||
Double Excitation Contribution : 51.5510 %
|
||
|
||
||T1||/||T2|| : 0.9694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.667088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.188405 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.535181 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.377707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.139211
|
||
|
||
Printed all double excitations greater than 0.143598
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1726354697 4.6976500939
|
||
2 0.4105700720 11.1721799752
|
||
3 0.6473189251 17.6144439778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.929369701393355
|
||
@@ 7 2 -108.691435099043630
|
||
@@ 7 3 -108.454686245960815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1750 % / 0.9805 %
|
||
|
||
||T1||/||T2|| : 9.2488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.986814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.022003 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047268 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026212 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0959 % / 0.7762 %
|
||
|
||
||T1||/||T2|| : 10.6611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.975949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.020243 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030652 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019319 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199126
|
||
|
||
|
||
Printed all double excitations greater than 0.018678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.1951 %
|
||
|
||
Double Excitation Contribution (+/-): 3.5702 % / 37.2347 %
|
||
|
||
||T1||/||T2|| : 1.2044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.752831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.179543 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.320066 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.473890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.153877
|
||
|
||
|
||
Printed all double excitations greater than 0.127757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2040641160 5.5528670653
|
||
2 0.2257685523 6.1434748186
|
||
3 0.9492248907 25.8297232037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.897941055028383
|
||
@@ 8 2 -108.876236618799524
|
||
@@ 8 3 -108.152780280335634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4307 %
|
||
|
||
Double Excitation Contribution : 2.5693 %
|
||
|
||
||T1||/||T2|| : 6.1580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.694387 |
|
||
| 7 2 | 1 1 | 3 | | 0.694387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.036423 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.034150 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.034150 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.036423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197414
|
||
|
||
Printed all double excitations greater than 0.032058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9646 %
|
||
|
||
Double Excitation Contribution : 4.0354 %
|
||
|
||
||T1||/||T2|| : 4.8766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689440 |
|
||
| 7 2 | 1 1 | 3 | | 0.689440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.042587 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.042587 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.045334 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.061463 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.045334 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.061463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195923
|
||
|
||
Printed all double excitations greater than 0.040176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5566 %
|
||
|
||
Double Excitation Contribution : 99.4434 %
|
||
|
||
||T1||/||T2|| : 0.0748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.020951 |
|
||
| 7 2 | 1 1 | 3 | | 0.020955 |
|
||
| 8 1 | 1 2 | 2 | | 0.066976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.651460 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9241
|
||
|
||
Printed all single excitations greater than 0.014921
|
||
|
||
Printed all double excitations greater than 0.199443
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1483891082 4.0378730357
|
||
2 0.1862412025 5.0678809170
|
||
3 0.7316326428 19.9087369435
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.953616062883825
|
||
@@ 8 2 -108.915763968576059
|
||
@@ 8 3 -108.370372528287689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0751 % / 0.4954 %
|
||
|
||
||T1||/||T2|| : 13.2017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700577 |
|
||
| 7 2 | 1 1 | 3 | | 0.700577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015923 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.015106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0914 % / 0.8837 %
|
||
|
||
||T1||/||T2|| : 10.0776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.700019 |
|
||
| 7 2 | 1 1 | 3 | | 0.700018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.019810 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.019809 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.022303 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.030517 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.022303 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.030517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199023
|
||
|
||
|
||
Printed all double excitations greater than 0.019749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3861 % / 98.1557 %
|
||
|
||
||T1||/||T2|| : 0.1216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.044820 |
|
||
| 8 1 | 1 2 | 2 | | -0.110747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688883 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.024151
|
||
|
||
|
||
Printed all double excitations greater than 0.198536
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1020051710783605
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1440975031273126
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1325085696433916
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1339767935028817
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1345455425861815
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1348063628132508
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1349487532047249
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1350065267483700
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1350130693153488
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1350134049882428
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1350132709812044
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1350134802071352
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1350134796667390
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.135013479667
|
||
Final 2-norm of the CC vector function: 3.85446248D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6938446823
|
||
|
||
Total RSTAR energy: -109.1020051711
|
||
|
||
Total CC3 energy: -109.1350134797
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2726278913 7.4185822963
|
||
2 0.3490534111 9.4982264783
|
||
3 0.4094231804 11.1409714664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.862385588373684
|
||
@@ 1 2 -108.785960068601710
|
||
@@ 1 3 -108.725590299264496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3985 %
|
||
|
||
Double Excitation Contribution : 99.6015 %
|
||
|
||
||T1||/||T2|| : 0.0633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.040736 |
|
||
| 3 3 | 1 1 | 13 | | -0.040736 |
|
||
| 5 5 | 1 1 | 15 | | 0.014863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.393938 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.393938 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.012626
|
||
|
||
Printed all double excitations greater than 0.199601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284991 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569982 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284990 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284991 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569982 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1059 %
|
||
|
||
Double Excitation Contribution : 99.8941 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | -0.008573 |
|
||
| 2 2 | 1 1 | 11 | | 0.020781 |
|
||
| 2 2 | 2 1 | 12 | | -0.007146 |
|
||
| 3 3 | 1 1 | 13 | | -0.020781 |
|
||
| 3 3 | 2 1 | 14 | | 0.007146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.223335 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.223335 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.625883 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.625883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.006509
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
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= 0.409423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274338 7.465124
|
||
2 0.350574 9.539599
|
||
3 0.411679 11.202364
|
||
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= 0.411679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274282 7.463588
|
||
2 0.350522 9.538202
|
||
3 0.411605 11.200343
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.723408447213941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4030 %
|
||
|
||
Double Excitation Contribution : 99.5970 %
|
||
|
||
||T1||/||T2|| : 0.0636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.040930 |
|
||
| 3 3 | 1 1 | 13 | | -0.040930 |
|
||
| 5 5 | 1 1 | 15 | | 0.015280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.393991 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.393991 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.012697
|
||
|
||
Printed all double excitations greater than 0.199597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284997 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569982 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284997 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284993 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569973 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1018 %
|
||
|
||
Double Excitation Contribution : 99.8982 %
|
||
|
||
||T1||/||T2|| : 0.0319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | -0.008242 |
|
||
| 2 2 | 1 1 | 11 | | 0.020409 |
|
||
| 2 2 | 2 1 | 12 | | -0.006957 |
|
||
| 3 3 | 1 1 | 13 | | -0.020409 |
|
||
| 3 3 | 2 1 | 14 | | 0.006957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.218697 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.218698 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.629829 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.629829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.006380
|
||
|
||
Printed all double excitations greater than 0.199898
|
||
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= 0.350522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275820 7.505448
|
||
2 0.351886 9.575315
|
||
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= 0.351886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275787 7.504554
|
||
2 0.351856 9.574501
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.783157016850851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4071 %
|
||
|
||
Double Excitation Contribution : 99.5929 %
|
||
|
||
||T1||/||T2|| : 0.0639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.041096 |
|
||
| 3 3 | 1 1 | 13 | | -0.041096 |
|
||
| 5 5 | 1 1 | 15 | | 0.015693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394038 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394038 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.012761
|
||
|
||
Printed all double excitations greater than 0.199592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284999 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569983 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284999 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284994 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569974 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277616 7.554316
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277579 7.553308
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.857434510806485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4117 %
|
||
|
||
Double Excitation Contribution : 99.5883 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.041281 |
|
||
| 3 3 | 1 1 | 13 | | -0.041281 |
|
||
| 5 5 | 1 1 | 15 | | 0.016145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394098 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394098 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.012832
|
||
|
||
Printed all double excitations greater than 0.199588
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.529192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2737691610 7.4496378242
|
||
2 0.4517167346 12.2918376199
|
||
3 0.4535192196 12.3408857301
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.861244318689202
|
||
@@ 1 2 -108.683296745042725
|
||
@@ 1 3 -108.681494260104941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0451 % / 99.8562 %
|
||
|
||
||T1||/||T2|| : 0.0314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.021820 |
|
||
| 3 3 | 1 1 | 13 | | 0.021820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006282
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8513 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8840 % / 87.2647 %
|
||
|
||
||T1||/||T2|| : 0.1373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.091057 |
|
||
| 2 2 | 2 1 | 12 | | -0.030518 |
|
||
| 3 3 | 1 1 | 13 | | -0.091057 |
|
||
| 3 3 | 2 1 | 14 | | 0.030518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215778 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215778 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.027212
|
||
|
||
|
||
Printed all double excitations greater than 0.198140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6575 %
|
||
|
||
Double Excitation Contribution (+/-): 80.4951 % / 16.8474 %
|
||
|
||
||T1||/||T2|| : 0.1652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.049197 |
|
||
| 3 3 | 1 1 | 13 | | 0.049197 |
|
||
| 5 5 | 1 1 | 15 | | 0.142199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.221636 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.270714 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.221636 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.270714 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.032604
|
||
|
||
|
||
Printed all double excitations greater than 0.197325
|
||
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= 0.453519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275755 7.503672
|
||
2 0.454310 12.362406
|
||
3 0.456318 12.417054
|
||
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= 0.456318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275683 7.501713
|
||
2 0.454217 12.359871
|
||
3 0.456218 12.414319
|
||
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= 0.456218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275685 7.501784
|
||
2 0.454220 12.359956
|
||
3 0.456221 12.414412
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.678792222152239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0451 % / 99.8562 %
|
||
|
||
||T1||/||T2|| : 0.0314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.021833 |
|
||
| 3 3 | 1 1 | 13 | | 0.021833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006286
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9175 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8586 % / 87.2239 %
|
||
|
||
||T1||/||T2|| : 0.1398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.092791 |
|
||
| 2 2 | 2 1 | 12 | | -0.030717 |
|
||
| 3 3 | 1 1 | 13 | | -0.092791 |
|
||
| 3 3 | 2 1 | 14 | | 0.030717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215395 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215395 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.027695
|
||
|
||
|
||
Printed all double excitations greater than 0.198073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7205 %
|
||
|
||
Double Excitation Contribution (+/-): 80.4584 % / 16.8212 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.050839 |
|
||
| 3 3 | 1 1 | 13 | | 0.050839 |
|
||
| 5 5 | 1 1 | 15 | | 0.143166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.221489 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.270554 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.221489 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.270554 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.032988
|
||
|
||
|
||
Printed all double excitations greater than 0.197261
|
||
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= 0.454220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275737 7.503181
|
||
2 0.454282 12.361650
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.680731204572766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0451 % / 99.8561 %
|
||
|
||
||T1||/||T2|| : 0.0314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.021833 |
|
||
| 3 3 | 1 1 | 13 | | 0.021833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006286
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9175 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8586 % / 87.2239 %
|
||
|
||
||T1||/||T2|| : 0.1398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.092791 |
|
||
| 2 2 | 2 1 | 12 | | -0.030717 |
|
||
| 3 3 | 1 1 | 13 | | -0.092791 |
|
||
| 3 3 | 2 1 | 14 | | 0.030717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215395 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215395 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.027695
|
||
|
||
|
||
Printed all double excitations greater than 0.198073
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280045 7.620405
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279946 7.617720
|
||
|
||
Converged root to diff. 0.000099 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.855067411212801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0450 % / 99.8561 %
|
||
|
||
||T1||/||T2|| : 0.0315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.021850 |
|
||
| 3 3 | 1 1 | 13 | | 0.021850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006291
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3320889505 9.0366000250
|
||
2 0.4002793411 10.8921549413
|
||
3 0.4457147201 12.1285144970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.802924529129172
|
||
@@ 2 2 -108.734734138593637
|
||
@@ 2 3 -108.689298759554006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1345 %
|
||
|
||
Double Excitation Contribution : 84.8655 %
|
||
|
||
||T1||/||T2|| : 0.4223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.381734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.680148 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211966 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.546863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.077806
|
||
|
||
Printed all double excitations greater than 0.184245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0206 %
|
||
|
||
Double Excitation Contribution : 99.9794 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.010150 |
|
||
| 4 3 | 1 1 | 10 | | -0.010152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493864 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493860 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493862 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.002871
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5668 %
|
||
|
||
Double Excitation Contribution : 95.4332 %
|
||
|
||
||T1||/||T2|| : 0.2188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.209180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.375759 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.821620 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.291014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.042740
|
||
|
||
Printed all double excitations greater than 0.195380
|
||
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= 0.445715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335752 9.136278
|
||
2 0.404028 10.994156
|
||
3 0.449395 12.228672
|
||
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= 0.449395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335622 9.132739
|
||
2 0.403892 10.990471
|
||
3 0.449264 12.225085
|
||
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= 0.449264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335627 9.132874
|
||
2 0.403897 10.990603
|
||
3 0.449268 12.225210
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.685745252191069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7220 %
|
||
|
||
Double Excitation Contribution : 84.2780 %
|
||
|
||
||T1||/||T2|| : 0.4319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.389222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.678345 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211129 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.544245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.079302
|
||
|
||
Printed all double excitations greater than 0.183606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0207 %
|
||
|
||
Double Excitation Contribution : 99.9793 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.010184 |
|
||
| 4 3 | 1 1 | 10 | | -0.010183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493769 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493768 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493769 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.002880
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0176 %
|
||
|
||
Double Excitation Contribution : 94.9824 %
|
||
|
||
||T1||/||T2|| : 0.2298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.219584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.368730 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.819868 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.296328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.044800
|
||
|
||
Printed all double excitations greater than 0.194918
|
||
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= 0.403897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337208 9.175902
|
||
2 0.405537 11.035225
|
||
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= 0.405537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337156 9.174479
|
||
2 0.405479 11.033636
|
||
|
||
Converged root to diff. 0.000058 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.729534799068958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9728 %
|
||
|
||
Double Excitation Contribution : 84.0272 %
|
||
|
||
||T1||/||T2|| : 0.4360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.392374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.677552 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210774 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.543143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.079932
|
||
|
||
Printed all double excitations greater than 0.183333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0208 %
|
||
|
||
Double Excitation Contribution : 99.9792 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.010202 |
|
||
| 4 3 | 1 1 | 10 | | -0.010202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493728 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493728 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493728 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.002885
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339437 9.236559
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339363 9.234548
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.795650073033627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3523 %
|
||
|
||
Double Excitation Contribution : 83.6477 %
|
||
|
||
||T1||/||T2|| : 0.4421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.397095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.676428 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210276 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.541361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.080876
|
||
|
||
Printed all double excitations greater than 0.182918
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3142203574 8.5503708714
|
||
2 0.3387744761 9.2185224300
|
||
3 0.3705871265 10.0841886837
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.820793122279881
|
||
@@ 2 2 -108.796239003554348
|
||
@@ 2 3 -108.764426353121650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1831 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5156 % / 86.3013 %
|
||
|
||
||T1||/||T2|| : 0.2089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.084101 |
|
||
| 6 5 | 1 1 | 11 | | -0.182112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.601102 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.300640 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.674946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.040905
|
||
|
||
|
||
Printed all double excitations greater than 0.195772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.2093 %
|
||
|
||
Double Excitation Contribution (+/-): 15.4586 % / 31.3320 %
|
||
|
||
||T1||/||T2|| : 1.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.724005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.212103 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.387498 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.449172 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.221599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.145889
|
||
|
||
|
||
Printed all double excitations greater than 0.136807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 99.7628 %
|
||
|
||
||T1||/||T2|| : 0.0359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.025367 |
|
||
| 4 3 | 1 1 | 10 | | -0.025367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494061 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494056 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494060 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.007175
|
||
|
||
|
||
Printed all double excitations greater than 0.199871
|
||
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= 0.370587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317614 8.642725
|
||
2 0.341932 9.304443
|
||
3 0.373993 10.176857
|
||
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= 0.373993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317490 8.639352
|
||
2 0.341819 9.301375
|
||
3 0.373867 10.173440
|
||
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= 0.373867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317495 8.639479
|
||
2 0.341821 9.301433
|
||
3 0.373872 10.173566
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.761141803385144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1348 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4546 % / 86.4106 %
|
||
|
||
||T1||/||T2|| : 0.2077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.084606 |
|
||
| 6 5 | 1 1 | 11 | | -0.180522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600879 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299687 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.675950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.040668
|
||
|
||
|
||
Printed all double excitations greater than 0.195822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.5006 %
|
||
|
||
Double Excitation Contribution (+/-): 14.5716 % / 29.9278 %
|
||
|
||
||T1||/||T2|| : 1.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.739428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215232 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.376100 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.438538 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.208350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.148997
|
||
|
||
|
||
Printed all double excitations greater than 0.133416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1083 % / 99.7619 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.025479 |
|
||
| 4 3 | 1 1 | 10 | | -0.025479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494037 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494037 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494038 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.007207
|
||
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
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= 0.341821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318655 8.671037
|
||
2 0.342877 9.330155
|
||
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= 0.342877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318617 8.669997
|
||
2 0.342860 9.329694
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.792153532261139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1225 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4272 % / 86.4503 %
|
||
|
||
||T1||/||T2|| : 0.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.084803 |
|
||
| 6 5 | 1 1 | 11 | | -0.180076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600767 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299254 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.676336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.040608
|
||
|
||
|
||
Printed all double excitations greater than 0.195834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3008 %
|
||
|
||
Double Excitation Contribution (+/-): 14.2648 % / 29.4344 %
|
||
|
||
||T1||/||T2|| : 1.1351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.744741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.216045 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.372078 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.434711 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.203817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.150068
|
||
|
||
|
||
Printed all double excitations greater than 0.132211
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319474 8.693340
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319444 8.692510
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.815569619685547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1097 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4299 % / 86.4604 %
|
||
|
||
||T1||/||T2|| : 0.2070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.084931 |
|
||
| 6 5 | 1 1 | 11 | | -0.179653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600774 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299307 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.676400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.040545
|
||
|
||
|
||
Printed all double excitations greater than 0.195847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3320891378 9.0366051201
|
||
2 0.4002793788 10.8921559677
|
||
3 0.4457146503 12.1285125960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.802924341887817
|
||
@@ 3 2 -108.734734100872714
|
||
@@ 3 3 -108.689298829414810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1345 %
|
||
|
||
Double Excitation Contribution : 84.8655 %
|
||
|
||
||T1||/||T2|| : 0.4223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.381734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211966 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.680148 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.546862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.077806
|
||
|
||
Printed all double excitations greater than 0.184245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0206 %
|
||
|
||
Double Excitation Contribution : 99.9794 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.010153 |
|
||
| 4 2 | 1 1 | 5 | | -0.010149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493866 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493855 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493862 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.002871
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5669 %
|
||
|
||
Double Excitation Contribution : 95.4331 %
|
||
|
||
||T1||/||T2|| : 0.2188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.209182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.375761 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.291013 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.821619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.042741
|
||
|
||
Printed all double excitations greater than 0.195380
|
||
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= 0.445715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335752 9.136278
|
||
2 0.404028 10.994156
|
||
3 0.449395 12.228672
|
||
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= 0.449395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335622 9.132739
|
||
2 0.403892 10.990471
|
||
3 0.449264 12.225085
|
||
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= 0.449264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.335627 9.132874
|
||
2 0.403897 10.990603
|
||
3 0.449268 12.225210
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.685745250764370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7220 %
|
||
|
||
Double Excitation Contribution : 84.2780 %
|
||
|
||
||T1||/||T2|| : 0.4319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.389222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211129 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.678345 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.544245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.079302
|
||
|
||
Printed all double excitations greater than 0.183606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0207 %
|
||
|
||
Double Excitation Contribution : 99.9793 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.010183 |
|
||
| 4 2 | 1 1 | 5 | | -0.010184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493769 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493768 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493768 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.002880
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0176 %
|
||
|
||
Double Excitation Contribution : 94.9824 %
|
||
|
||
||T1||/||T2|| : 0.2298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.219584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.368730 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.296328 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.819868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.044800
|
||
|
||
Printed all double excitations greater than 0.194918
|
||
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= 0.403897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337208 9.175902
|
||
2 0.405537 11.035225
|
||
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= 0.405537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337156 9.174479
|
||
2 0.405479 11.033636
|
||
|
||
Converged root to diff. 0.000058 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.729534798987459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9728 %
|
||
|
||
Double Excitation Contribution : 84.0272 %
|
||
|
||
||T1||/||T2|| : 0.4360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.392374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210774 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.677552 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.543143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.079932
|
||
|
||
Printed all double excitations greater than 0.183333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0208 %
|
||
|
||
Double Excitation Contribution : 99.9792 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.010202 |
|
||
| 4 2 | 1 1 | 5 | | -0.010202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493728 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493728 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493728 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.002885
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339437 9.236559
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339363 9.234548
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.795650073036114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3523 %
|
||
|
||
Double Excitation Contribution : 83.6477 %
|
||
|
||
||T1||/||T2|| : 0.4421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.397095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210276 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.676428 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.541361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.080876
|
||
|
||
Printed all double excitations greater than 0.182918
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3142203812 8.5503715199
|
||
2 0.3387744250 9.2185210403
|
||
3 0.3705871238 10.0841886081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.820793098448419
|
||
@@ 3 2 -108.796239054627364
|
||
@@ 3 3 -108.764426355899147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1831 %
|
||
|
||
Double Excitation Contribution (+/-): 9.5156 % / 86.3013 %
|
||
|
||
||T1||/||T2|| : 0.2089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.084101 |
|
||
| 7 5 | 1 1 | 11 | | 0.182113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.601101 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.300639 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.674947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.040905
|
||
|
||
|
||
Printed all double excitations greater than 0.195772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.2094 %
|
||
|
||
Double Excitation Contribution (+/-): 15.4586 % / 31.3321 %
|
||
|
||
||T1||/||T2|| : 1.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.724005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.449173 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.212102 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.387497 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.221599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.145889
|
||
|
||
|
||
Printed all double excitations greater than 0.136807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 99.7628 %
|
||
|
||
||T1||/||T2|| : 0.0359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.025367 |
|
||
| 4 2 | 1 1 | 5 | | 0.025367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494060 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494056 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494057 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.007175
|
||
|
||
|
||
Printed all double excitations greater than 0.199871
|
||
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= 0.370587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317614 8.642725
|
||
2 0.341932 9.304443
|
||
3 0.373993 10.176857
|
||
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= 0.373993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317490 8.639352
|
||
2 0.341819 9.301375
|
||
3 0.373867 10.173440
|
||
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= 0.373867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317495 8.639479
|
||
2 0.341821 9.301433
|
||
3 0.373872 10.173566
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.761141805915273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1348 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4546 % / 86.4106 %
|
||
|
||
||T1||/||T2|| : 0.2077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.084606 |
|
||
| 7 5 | 1 1 | 11 | | 0.180522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600879 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299687 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.675950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.040668
|
||
|
||
|
||
Printed all double excitations greater than 0.195822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.5006 %
|
||
|
||
Double Excitation Contribution (+/-): 14.5716 % / 29.9278 %
|
||
|
||
||T1||/||T2|| : 1.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.739428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.438538 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215232 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.376100 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.208350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.148997
|
||
|
||
|
||
Printed all double excitations greater than 0.133416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1083 % / 99.7619 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.025479 |
|
||
| 4 2 | 1 1 | 5 | | 0.025479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494038 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494038 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494038 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.007207
|
||
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
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= 0.341821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318655 8.671037
|
||
2 0.342877 9.330155
|
||
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= 0.342877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318617 8.669997
|
||
2 0.342860 9.329694
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.792153532322104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1225 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4272 % / 86.4503 %
|
||
|
||
||T1||/||T2|| : 0.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.084803 |
|
||
| 7 5 | 1 1 | 11 | | 0.180076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600767 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299254 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.676336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.040608
|
||
|
||
|
||
Printed all double excitations greater than 0.195834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3008 %
|
||
|
||
Double Excitation Contribution (+/-): 14.2648 % / 29.4344 %
|
||
|
||
||T1||/||T2|| : 1.1351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.744741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.434711 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.216045 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.372078 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.203817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.150068
|
||
|
||
|
||
Printed all double excitations greater than 0.132211
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319474 8.693340
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319444 8.692510
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.815569619708484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1097 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4299 % / 86.4604 %
|
||
|
||
||T1||/||T2|| : 0.2070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.084931 |
|
||
| 7 5 | 1 1 | 11 | | 0.179653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600774 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299307 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.676400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.040545
|
||
|
||
|
||
Printed all double excitations greater than 0.195847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3488568080 9.4928766368
|
||
2 0.4091285332 11.1329537091
|
||
3 0.4267038209 11.6112016139
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.786156671666262
|
||
@@ 4 2 -108.725884946432217
|
||
@@ 4 3 -108.708309658784287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0544 %
|
||
|
||
Double Excitation Contribution : 99.9456 %
|
||
|
||
||T1||/||T2|| : 0.0233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.014889 |
|
||
| 2 3 | 2 1 | 6 | | -0.005125 |
|
||
| 3 2 | 1 1 | 3 | | 0.014889 |
|
||
| 3 2 | 2 1 | 4 | | -0.005125 |
|
||
| 4 1 | 1 2 | 2 | | 0.006164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.256728 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.607076 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.287005 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.287005 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.607075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.004665
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9088 %
|
||
|
||
Double Excitation Contribution : 99.0912 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.064078 |
|
||
| 2 3 | 2 1 | 6 | | -0.020163 |
|
||
| 3 2 | 1 1 | 3 | | 0.064079 |
|
||
| 3 2 | 2 1 | 4 | | -0.020163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.334386 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.612820 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.612819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.019066
|
||
|
||
Printed all double excitations greater than 0.199089
|
||
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= 0.426704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350178 9.528828
|
||
2 0.411098 11.186538
|
||
3 0.428201 11.651935
|
||
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= 0.428201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350144 9.527889
|
||
2 0.411047 11.185162
|
||
3 0.428162 11.650880
|
||
|
||
Converged root to diff. 0.000039 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.706851505596944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0526 %
|
||
|
||
Double Excitation Contribution : 99.9474 %
|
||
|
||
||T1||/||T2|| : 0.0229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.014668 |
|
||
| 2 3 | 2 1 | 6 | | -0.005009 |
|
||
| 3 2 | 1 1 | 3 | | 0.014668 |
|
||
| 3 2 | 2 1 | 4 | | -0.005009 |
|
||
| 4 1 | 1 2 | 2 | | 0.005957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.247559 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.606624 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.292196 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.292196 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.606624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.004587
|
||
|
||
Printed all double excitations greater than 0.199947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9337 %
|
||
|
||
Double Excitation Contribution : 99.0663 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.064986 |
|
||
| 2 3 | 2 1 | 6 | | -0.020352 |
|
||
| 3 2 | 1 1 | 3 | | 0.064986 |
|
||
| 3 2 | 2 1 | 4 | | -0.020352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.331636 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.610957 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.610956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9305
|
||
|
||
Printed all single excitations greater than 0.019325
|
||
|
||
Printed all double excitations greater than 0.199064
|
||
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= 0.411047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350536 9.538559
|
||
2 0.411624 11.200870
|
||
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= 0.411624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350522 9.538201
|
||
2 0.411605 11.200349
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.723408226274884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0528 %
|
||
|
||
Double Excitation Contribution : 99.9472 %
|
||
|
||
||T1||/||T2|| : 0.0230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.014702 |
|
||
| 2 3 | 2 1 | 6 | | -0.005011 |
|
||
| 3 2 | 1 1 | 3 | | 0.014702 |
|
||
| 3 2 | 2 1 | 4 | | -0.005011 |
|
||
| 4 1 | 1 2 | 2 | | 0.005901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.245277 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.606821 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.292769 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.292769 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.606821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.004593
|
||
|
||
Printed all double excitations greater than 0.199947
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351885 9.575282
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.351885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351855 9.574467
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.783158265468501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495086 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495086 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2745286331 7.4703041113
|
||
2 0.3264297187 8.8826044929
|
||
3 0.4303232117 11.7096902493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.860484846588463
|
||
@@ 4 2 -108.808583760975651
|
||
@@ 4 3 -108.704690267921080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0451 % / 99.8562 %
|
||
|
||
||T1||/||T2|| : 0.0314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.021831 |
|
||
| 3 2 | 1 1 | 3 | | 0.021831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494509 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490395 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490395 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006285
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1463 % / 99.5800 %
|
||
|
||
||T1||/||T2|| : 0.0524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.036337 |
|
||
| 3 2 | 1 1 | 3 | | -0.036337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505593 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.470905 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.470905 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.010464
|
||
|
||
|
||
Printed all double excitations greater than 0.199726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9796 %
|
||
|
||
Double Excitation Contribution (+/-): 3.6657 % / 95.3547 %
|
||
|
||
||T1||/||T2|| : 0.0995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.065801 |
|
||
| 2 3 | 2 1 | 6 | | 0.023838 |
|
||
| 3 2 | 1 1 | 3 | | 0.065801 |
|
||
| 3 2 | 2 1 | 4 | | -0.023838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.760394 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.220594 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.328429 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.328429 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.220594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.019795
|
||
|
||
|
||
Printed all double excitations greater than 0.199018
|
||
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= 0.430323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276343 7.519681
|
||
2 0.328674 8.943669
|
||
3 0.433094 11.785099
|
||
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= 0.433094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276273 7.517773
|
||
2 0.328589 8.941353
|
||
3 0.432989 11.782225
|
||
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= 0.432989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276276 7.517846
|
||
2 0.328592 8.941442
|
||
3 0.432993 11.782331
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.702020751747781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0451 % / 99.8562 %
|
||
|
||
||T1||/||T2|| : 0.0314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.021824 |
|
||
| 3 2 | 1 1 | 3 | | 0.021824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494451 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490459 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490459 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006284
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 99.5803 %
|
||
|
||
||T1||/||T2|| : 0.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.036482 |
|
||
| 3 2 | 1 1 | 3 | | -0.036482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.504895 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.472083 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.472083 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.504895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.010507
|
||
|
||
|
||
Printed all double excitations greater than 0.199724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0477 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8139 % / 95.1383 %
|
||
|
||
||T1||/||T2|| : 0.1029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.068128 |
|
||
| 2 3 | 2 1 | 6 | | 0.024437 |
|
||
| 3 2 | 1 1 | 3 | | 0.068128 |
|
||
| 3 2 | 2 1 | 4 | | -0.024437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.750267 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.229199 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.331996 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.331996 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.229199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.020472
|
||
|
||
|
||
Printed all double excitations greater than 0.198950
|
||
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= 0.328592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278820 7.587089
|
||
2 0.331697 9.025938
|
||
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= 0.331697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278747 7.585088
|
||
2 0.331609 9.023531
|
||
|
||
Converged root to diff. 0.000088 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.803404805870969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0450 % / 99.8562 %
|
||
|
||
||T1||/||T2|| : 0.0314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.021834 |
|
||
| 3 2 | 1 1 | 3 | | 0.021834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494336 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490578 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490578 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006287
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1405 % / 99.5800 %
|
||
|
||
||T1||/||T2|| : 0.0530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.036712 |
|
||
| 3 2 | 1 1 | 3 | | -0.036712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.503867 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.473718 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.473718 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.503867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.010575
|
||
|
||
|
||
Printed all double excitations greater than 0.199720
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279976 7.618539
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279948 7.617772
|
||
|
||
Converged root to diff. 0.000028 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.855065487515390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0450 % / 99.8560 %
|
||
|
||
||T1||/||T2|| : 0.0315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.021853 |
|
||
| 3 2 | 1 1 | 3 | | 0.021853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494231 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490685 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490685 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006292
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.662668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1890823039 5.1451912190
|
||
2 0.2686910141 7.3114544175
|
||
3 0.5751304714 15.6500962270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.945931175755462
|
||
@@ 5 2 -108.866322465602764
|
||
@@ 5 3 -108.559883008306244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4487 %
|
||
|
||
Double Excitation Contribution : 3.5513 %
|
||
|
||
||T1||/||T2|| : 5.2114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692701 |
|
||
| 7 3 | 1 1 | 16 | | -0.692701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040414 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039180 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039180 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040414 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.053292 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.070306 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.053292 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.070306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.196417
|
||
|
||
Printed all double excitations greater than 0.037690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9460 %
|
||
|
||
Double Excitation Contribution : 3.0540 %
|
||
|
||
||T1||/||T2|| : 5.6342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.393570 |
|
||
| 6 2 | 1 1 | 13 | | -0.628724 |
|
||
| 7 3 | 1 1 | 16 | | -0.628724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.038398 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042938 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042938 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063296 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196922
|
||
|
||
Printed all double excitations greater than 0.034951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0951 %
|
||
|
||
Double Excitation Contribution : 8.9049 %
|
||
|
||
||T1||/||T2|| : 3.1984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.863348 |
|
||
| 6 2 | 1 1 | 13 | | 0.233636 |
|
||
| 7 3 | 1 1 | 16 | | 0.233636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.115574 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.100842 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.100842 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061881 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.095605 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061881 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.095605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.190888
|
||
|
||
Printed all double excitations greater than 0.059682
|
||
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= 0.575130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192929 5.249864
|
||
2 0.280283 7.626897
|
||
3 0.580071 15.784547
|
||
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= 0.580071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192729 5.244424
|
||
2 0.279692 7.610803
|
||
3 0.579807 15.777340
|
||
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= 0.579807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192740 5.244709
|
||
2 0.279721 7.611605
|
||
3 0.579820 15.777697
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.555193767358460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4268 %
|
||
|
||
Double Excitation Contribution : 3.5732 %
|
||
|
||
||T1||/||T2|| : 5.1948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692566 |
|
||
| 7 3 | 1 1 | 16 | | -0.692566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040436 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.041019 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.041019 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040436 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052957 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.070013 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.052957 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.070013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.196394
|
||
|
||
Printed all double excitations greater than 0.037806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8825 %
|
||
|
||
Double Excitation Contribution : 3.1175 %
|
||
|
||
||T1||/||T2|| : 5.5747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.414325 |
|
||
| 6 2 | 1 1 | 13 | | -0.621764 |
|
||
| 7 3 | 1 1 | 16 | | -0.621764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.040341 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.043688 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.043688 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063106 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196858
|
||
|
||
Printed all double excitations greater than 0.035313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0834 %
|
||
|
||
Double Excitation Contribution : 8.9166 %
|
||
|
||
||T1||/||T2|| : 3.1961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.856157 |
|
||
| 6 2 | 1 1 | 13 | | 0.243821 |
|
||
| 7 3 | 1 1 | 16 | | 0.243821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.115017 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101084 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101084 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062699 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.096190 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062699 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.096190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.190875
|
||
|
||
Printed all double excitations greater than 0.059721
|
||
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= 0.279721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202723 5.516377
|
||
2 0.306287 8.334487
|
||
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= 0.306287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201994 5.496527
|
||
2 0.304515 8.286275
|
||
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= 0.304515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202041 5.497822
|
||
2 0.304636 8.289575
|
||
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= 0.304636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202038 5.497733
|
||
2 0.304629 8.289374
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.830384579554732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3739 %
|
||
|
||
Double Excitation Contribution : 3.6261 %
|
||
|
||
||T1||/||T2|| : 5.1554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692224 |
|
||
| 7 3 | 1 1 | 16 | | -0.692224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040450 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045502 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045502 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040450 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.051998 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.069158 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.051998 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.069158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.196340
|
||
|
||
Printed all double excitations greater than 0.038085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7140 %
|
||
|
||
Double Excitation Contribution : 3.2860 %
|
||
|
||
||T1||/||T2|| : 5.4252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.465144 |
|
||
| 6 2 | 1 1 | 13 | | -0.602879 |
|
||
| 7 3 | 1 1 | 16 | | -0.602879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.045009 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.045495 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.045495 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062223 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196687
|
||
|
||
Printed all double excitations greater than 0.036254
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204726 5.570878
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204662 5.569142
|
||
|
||
Converged root to diff. 0.000064 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.930351276805794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3597 %
|
||
|
||
Double Excitation Contribution : 3.6403 %
|
||
|
||
||T1||/||T2|| : 5.1449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692126 |
|
||
| 7 3 | 1 1 | 16 | | -0.692126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040437 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.046772 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.046772 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040437 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.051684 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.068869 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.051684 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.068869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0802643657 2.1841044941
|
||
2 0.1357027233 3.6926589421
|
||
3 0.3959601783 10.7746245437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.054749113943629
|
||
@@ 5 2 -108.999310756363343
|
||
@@ 5 3 -108.739053301361508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.3957 %
|
||
|
||
||T1||/||T2|| : 13.7762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698925 |
|
||
| 7 3 | 1 1 | 16 | | 0.698925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016385 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.014480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0819 % / 0.4545 %
|
||
|
||
||T1||/||T2|| : 13.6163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.701827 |
|
||
| 7 3 | 1 1 | 16 | | 0.701827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015017 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015017 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016429 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1851 % / 1.2117 %
|
||
|
||
||T1||/||T2|| : 8.4017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.976097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.041949 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.041949 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.030883 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.030883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198598
|
||
|
||
|
||
Printed all double excitations greater than 0.023638
|
||
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= 0.395960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080315 2.185494
|
||
2 0.135865 3.697088
|
||
3 0.396025 10.776384
|
||
|
||
Converged root to diff. -0.000065 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.738988633809768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.3957 %
|
||
|
||
||T1||/||T2|| : 13.7762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698924 |
|
||
| 7 3 | 1 1 | 16 | | 0.698924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016385 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.014480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0819 % / 0.4545 %
|
||
|
||
||T1||/||T2|| : 13.6163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.701827 |
|
||
| 7 3 | 1 1 | 16 | | 0.701827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015017 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015017 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016429 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.014649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1850 % / 1.2116 %
|
||
|
||
||T1||/||T2|| : 8.4027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.976093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.041954 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.041954 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.030881 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.030881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023635
|
||
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= 0.135865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081972 2.230562
|
||
2 0.140663 3.827626
|
||
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= 0.140663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081947 2.229899
|
||
2 0.140589 3.825621
|
||
|
||
Converged root to diff. 0.000074 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.994424485439453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1279 % / 0.3929 %
|
||
|
||
||T1||/||T2|| : 13.8213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698774 |
|
||
| 7 3 | 1 1 | 16 | | 0.698774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016194 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0807 % / 0.4586 %
|
||
|
||
||T1||/||T2|| : 13.5807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.701712 |
|
||
| 7 3 | 1 1 | 16 | | 0.701712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014958 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014958 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016320 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199460
|
||
|
||
|
||
Printed all double excitations greater than 0.014687
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.082267 2.238606
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.082267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.082266 2.238564
|
||
|
||
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 -109.052747764688320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1277 % / 0.3925 %
|
||
|
||
||T1||/||T2|| : 13.8298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698752 |
|
||
| 7 3 | 1 1 | 16 | | 0.698752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016170 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2019577697 5.4955504649
|
||
2 0.4386206744 11.9354756949
|
||
3 0.5804545709 15.7949723457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.933055709988366
|
||
@@ 6 2 -108.696392805218068
|
||
@@ 6 3 -108.554558908746543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0460 %
|
||
|
||
Double Excitation Contribution : 5.9540 %
|
||
|
||
||T1||/||T2|| : 3.9744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082153 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140501 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080915 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.061928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.193955
|
||
|
||
Printed all double excitations greater than 0.048802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0689 %
|
||
|
||
Double Excitation Contribution : 4.9311 %
|
||
|
||
||T1||/||T2|| : 4.3909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.961435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049769 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.116186 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050668 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195007
|
||
|
||
Printed all double excitations greater than 0.044412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7214 %
|
||
|
||
Double Excitation Contribution : 66.2786 %
|
||
|
||
||T1||/||T2|| : 0.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.146044 |
|
||
| 6 1 | 1 1 | 1 | | 0.542237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.611729 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.230326 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.434691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.116140
|
||
|
||
Printed all double excitations greater than 0.162823
|
||
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= 0.580455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203442 5.535926
|
||
2 0.440445 11.985125
|
||
3 0.583580 15.880012
|
||
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= 0.583580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203377 5.534165
|
||
2 0.440367 11.982983
|
||
3 0.583439 15.876174
|
||
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= 0.583439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203380 5.534243
|
||
2 0.440370 11.983080
|
||
3 0.583446 15.876364
|
||
|
||
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 -108.551567834662407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0291 %
|
||
|
||
Double Excitation Contribution : 5.9709 %
|
||
|
||
||T1||/||T2|| : 3.9683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081890 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141037 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.081287 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.193937
|
||
|
||
Printed all double excitations greater than 0.048871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1157 %
|
||
|
||
Double Excitation Contribution : 4.8843 %
|
||
|
||
||T1||/||T2|| : 4.4129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.961599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049595 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114688 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050188 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195055
|
||
|
||
Printed all double excitations greater than 0.044201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.2000 %
|
||
|
||
Double Excitation Contribution : 65.8000 %
|
||
|
||
||T1||/||T2|| : 0.7209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.144083 |
|
||
| 6 1 | 1 1 | 1 | | 0.546642 |
|
||
| 6 1 | 1 2 | 4 | | -0.117769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.608959 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.227901 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.434163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.116962
|
||
|
||
Printed all double excitations greater than 0.162234
|
||
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= 0.440370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206103 5.608344
|
||
2 0.443759 12.075288
|
||
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= 0.443759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206047 5.606816
|
||
2 0.443685 12.073294
|
||
|
||
Converged root to diff. 0.000073 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.691328075604261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0065 %
|
||
|
||
Double Excitation Contribution : 5.9935 %
|
||
|
||
||T1||/||T2|| : 3.9604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081362 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141885 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.081829 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.193914
|
||
|
||
Printed all double excitations greater than 0.048963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2028 %
|
||
|
||
Double Excitation Contribution : 4.7972 %
|
||
|
||
||T1||/||T2|| : 4.4548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.961913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049270 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.111897 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049285 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195144
|
||
|
||
Printed all double excitations greater than 0.043805
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209602 5.703574
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209558 5.702361
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.925455547154073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9995 %
|
||
|
||
Double Excitation Contribution : 6.0005 %
|
||
|
||
||T1||/||T2|| : 3.9579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080587 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.142574 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.082242 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.193907
|
||
|
||
Printed all double excitations greater than 0.048992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1581223421 4.3027278033
|
||
2 0.3912151561 10.6455059207
|
||
3 0.5611109002 15.2686042907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.976891137557104
|
||
@@ 6 2 -108.743798323591989
|
||
@@ 6 3 -108.573902579429756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2065 % / 1.0122 %
|
||
|
||
||T1||/||T2|| : 9.0033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.988332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026858 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026002 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024006 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049753 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0929 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 9.9243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.978886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023839 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.041097 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021479 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023725 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198992
|
||
|
||
|
||
Printed all double excitations greater than 0.020051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6851 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9560 % / 72.3589 %
|
||
|
||
||T1||/||T2|| : 0.4149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.097007 |
|
||
| 6 1 | 1 1 | 1 | | 0.359739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.572100 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.344009 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.589209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.076642
|
||
|
||
|
||
Printed all double excitations greater than 0.184732
|
||
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= 0.561111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159933 4.351992
|
||
2 0.393183 10.699057
|
||
3 0.565618 15.391246
|
||
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= 0.565618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159849 4.349704
|
||
2 0.393091 10.696555
|
||
3 0.565399 15.385287
|
||
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= 0.565399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159853 4.349817
|
||
2 0.393096 10.696676
|
||
3 0.565410 15.385576
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.569603931919843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2053 % / 1.0154 %
|
||
|
||
||T1||/||T2|| : 8.9955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.988253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026672 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026563 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024142 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049925 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.9032 %
|
||
|
||
||T1||/||T2|| : 9.9692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.978791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023686 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.040517 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021323 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023479 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7360 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5660 % / 71.6980 %
|
||
|
||
||T1||/||T2|| : 0.4321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.097166 |
|
||
| 6 1 | 1 1 | 1 | | 0.374544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.565215 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.338812 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.591342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.079337
|
||
|
||
|
||
Printed all double excitations greater than 0.183591
|
||
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= 0.393096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162837 4.431031
|
||
2 0.396420 10.787129
|
||
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= 0.396420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162789 4.429718
|
||
2 0.396366 10.785657
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.738647861295036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2030 % / 1.0193 %
|
||
|
||
||T1||/||T2|| : 8.9897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.988127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026324 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.027419 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024333 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050152 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.8867 %
|
||
|
||
||T1||/||T2|| : 10.0534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.978631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023426 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.039467 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021061 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023064 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019796
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165909 4.514607
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.165909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165875 4.513688
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.969138489143958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2001 % / 1.0200 %
|
||
|
||
||T1||/||T2|| : 8.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.988006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025962 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028164 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024484 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050242 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2019577697 5.4955504649
|
||
2 0.4386206744 11.9354756949
|
||
3 0.5804545709 15.7949723457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.933055709988366
|
||
@@ 7 2 -108.696392805218053
|
||
@@ 7 3 -108.554558908746543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0460 %
|
||
|
||
Double Excitation Contribution : 5.9540 %
|
||
|
||
||T1||/||T2|| : 3.9744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082153 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080915 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140501 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.061928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.193955
|
||
|
||
Printed all double excitations greater than 0.048802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0689 %
|
||
|
||
Double Excitation Contribution : 4.9311 %
|
||
|
||
||T1||/||T2|| : 4.3909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.961435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049769 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.116186 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050668 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.056192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195007
|
||
|
||
Printed all double excitations greater than 0.044412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7214 %
|
||
|
||
Double Excitation Contribution : 66.2786 %
|
||
|
||
||T1||/||T2|| : 0.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.146044 |
|
||
| 7 1 | 1 1 | 1 | | 0.542237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.230326 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.611729 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.434691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.116140
|
||
|
||
Printed all double excitations greater than 0.162823
|
||
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= 0.580455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203442 5.535926
|
||
2 0.440445 11.985125
|
||
3 0.583580 15.880012
|
||
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= 0.583580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203377 5.534165
|
||
2 0.440367 11.982983
|
||
3 0.583439 15.876174
|
||
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= 0.583439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203380 5.534243
|
||
2 0.440370 11.983080
|
||
3 0.583446 15.876364
|
||
|
||
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 -108.551567834662407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0291 %
|
||
|
||
Double Excitation Contribution : 5.9709 %
|
||
|
||
||T1||/||T2|| : 3.9683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081890 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.081287 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141037 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.193937
|
||
|
||
Printed all double excitations greater than 0.048871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1157 %
|
||
|
||
Double Excitation Contribution : 4.8843 %
|
||
|
||
||T1||/||T2|| : 4.4129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.961599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049595 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114688 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050188 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.056161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195055
|
||
|
||
Printed all double excitations greater than 0.044201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.2000 %
|
||
|
||
Double Excitation Contribution : 65.8000 %
|
||
|
||
||T1||/||T2|| : 0.7209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.144083 |
|
||
| 7 1 | 1 1 | 1 | | 0.546642 |
|
||
| 7 1 | 1 2 | 4 | | -0.117769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.227901 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.608959 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.434163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.116962
|
||
|
||
Printed all double excitations greater than 0.162234
|
||
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= 0.440370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206103 5.608344
|
||
2 0.443759 12.075288
|
||
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= 0.443759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206047 5.606816
|
||
2 0.443685 12.073294
|
||
|
||
Converged root to diff. 0.000073 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.691328075604261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0065 %
|
||
|
||
Double Excitation Contribution : 5.9935 %
|
||
|
||
||T1||/||T2|| : 3.9604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081362 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.081829 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141885 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.193914
|
||
|
||
Printed all double excitations greater than 0.048963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2028 %
|
||
|
||
Double Excitation Contribution : 4.7972 %
|
||
|
||
||T1||/||T2|| : 4.4548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.961913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049270 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.111897 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049285 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.055961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195144
|
||
|
||
Printed all double excitations greater than 0.043805
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209602 5.703574
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209558 5.702361
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.925455547154073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9995 %
|
||
|
||
Double Excitation Contribution : 6.0005 %
|
||
|
||
||T1||/||T2|| : 3.9579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080587 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.082242 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.142574 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.193907
|
||
|
||
Printed all double excitations greater than 0.048992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1581223421 4.3027278033
|
||
2 0.3912151561 10.6455059207
|
||
3 0.5611109002 15.2686042907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.976891137557104
|
||
@@ 7 2 -108.743798323591989
|
||
@@ 7 3 -108.573902579429756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2065 % / 1.0122 %
|
||
|
||
||T1||/||T2|| : 9.0033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.988332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026858 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049753 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024006 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026002 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0929 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 9.9243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.978886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023839 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.041097 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021479 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023725 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198992
|
||
|
||
|
||
Printed all double excitations greater than 0.020051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6851 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9560 % / 72.3589 %
|
||
|
||
||T1||/||T2|| : 0.4149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.097007 |
|
||
| 7 1 | 1 1 | 1 | | 0.359739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.344009 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.572100 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.589209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.076642
|
||
|
||
|
||
Printed all double excitations greater than 0.184732
|
||
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= 0.561111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159933 4.351992
|
||
2 0.393183 10.699057
|
||
3 0.565618 15.391246
|
||
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= 0.565618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159849 4.349704
|
||
2 0.393091 10.696555
|
||
3 0.565399 15.385287
|
||
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= 0.565399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159853 4.349817
|
||
2 0.393096 10.696676
|
||
3 0.565410 15.385576
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.569603931919843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2053 % / 1.0154 %
|
||
|
||
||T1||/||T2|| : 8.9955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.988253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026672 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049925 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024142 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026563 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.9032 %
|
||
|
||
||T1||/||T2|| : 9.9692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.978791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023686 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.040517 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021323 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023479 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7360 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5660 % / 71.6980 %
|
||
|
||
||T1||/||T2|| : 0.4321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.097166 |
|
||
| 7 1 | 1 1 | 1 | | 0.374544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.338812 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.565215 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.591342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.079337
|
||
|
||
|
||
Printed all double excitations greater than 0.183591
|
||
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= 0.393096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162837 4.431031
|
||
2 0.396420 10.787129
|
||
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= 0.396420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162789 4.429718
|
||
2 0.396366 10.785657
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.738647861295021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2030 % / 1.0193 %
|
||
|
||
||T1||/||T2|| : 8.9897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.988127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026324 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050152 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024333 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.027419 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.8867 %
|
||
|
||
||T1||/||T2|| : 10.0534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.978631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023426 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.039467 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021061 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023064 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.028692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019796
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165909 4.514607
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.165909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165875 4.513688
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.969138489143958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2001 % / 1.0200 %
|
||
|
||
||T1||/||T2|| : 8.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.988006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025962 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050242 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024484 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028164 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.949225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1494093115 4.0656341801
|
||
2 0.1707542302 4.6464589635
|
||
3 0.7792227510 21.2037296629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.985604168154651
|
||
@@ 8 2 -108.964259249464348
|
||
@@ 8 3 -108.355790728655847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1865 %
|
||
|
||
Double Excitation Contribution : 1.8135 %
|
||
|
||
||T1||/||T2|| : 7.3581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.698790 |
|
||
| 7 2 | 1 1 | 3 | | 0.698791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010346 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010346 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006322 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006322 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009964 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007228 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009964 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007228 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014346 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014346 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012203 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005507 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.018444 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.006341 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018717 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.010153 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014473 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016499 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015972 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016499 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012203 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005507 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009809 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018717 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.010153 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.018444 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009809 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.006341 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014473 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015972 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007011 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013681 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022402 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009249 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | 0.005423 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022402 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007617 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005836 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006443 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005880 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005580 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009249 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008776 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005897 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006688 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007564 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011290 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011290 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024424 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024424 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006688 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006764 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007564 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007911 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007011 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013681 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | -0.005423 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009249 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009249 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022402 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005880 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022402 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007617 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005836 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006443 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005580 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008776 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005897 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006688 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007564 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011290 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011290 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024424 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006688 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007564 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024424 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006764 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007911 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.016296 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020247 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005507 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014473 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007889 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012337 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008287 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007050 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007177 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012203 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.008026 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008559 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019720 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006540 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006933 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008098 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012203 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005507 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014473 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008559 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.008026 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.016296 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007889 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012337 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007050 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007177 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006540 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008098 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020247 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019720 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006933 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
Printed all double excitations greater than 0.005387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5633 %
|
||
|
||
Double Excitation Contribution : 3.4367 %
|
||
|
||
||T1||/||T2|| : 5.3007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.693368 |
|
||
| 7 2 | 1 1 | 3 | | 0.693368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.054611 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071392 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.054611 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.196533
|
||
|
||
Printed all double excitations greater than 0.037077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8209 %
|
||
|
||
Double Excitation Contribution : 99.1791 %
|
||
|
||
||T1||/||T2|| : 0.0910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.051161 |
|
||
| 7 2 | 1 1 | 3 | | 0.051164 |
|
||
| 8 1 | 1 2 | 2 | | 0.052934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.687276 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.018121
|
||
|
||
Printed all double excitations greater than 0.199177
|
||
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= 0.779223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162513 4.422193
|
||
2 0.182931 4.977819
|
||
3 0.801032 21.797179
|
||
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= 0.801032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161115 4.384156
|
||
2 0.181616 4.942024
|
||
3 0.798599 21.730989
|
||
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= 0.798599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161273 4.388458
|
||
2 0.181765 4.946070
|
||
3 0.798875 21.738501
|
||
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= 0.798875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161256 4.387988
|
||
2 0.181748 4.945628
|
||
3 0.798844 21.737651
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.336169475883807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1065 %
|
||
|
||
Double Excitation Contribution : 1.8935 %
|
||
|
||
||T1||/||T2|| : 7.1982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.698353 |
|
||
| 7 2 | 1 1 | 3 | | 0.698353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010511 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010511 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006319 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006319 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010523 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007481 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010523 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007481 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014443 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014443 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012229 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005530 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021523 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.007620 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021325 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.011311 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014494 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016625 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016037 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016625 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012229 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005530 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009868 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021325 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.011311 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021523 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009868 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.007620 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014494 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016037 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007030 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013726 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022458 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009316 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | 0.005507 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022458 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007644 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005766 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006446 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005900 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005611 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009316 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008795 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005863 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006705 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007527 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011453 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011453 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024481 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024481 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006705 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006805 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007527 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007938 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007030 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013726 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | -0.005507 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009316 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009316 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022458 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005900 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022458 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007644 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005766 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006446 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005611 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008795 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005863 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006705 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007527 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011453 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011453 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024481 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006705 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007527 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024481 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006805 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007938 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.015003 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020340 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005530 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014494 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007900 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012338 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008312 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007096 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007176 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012229 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007000 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009170 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007197 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008579 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019752 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006520 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006910 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008127 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012229 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005530 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014494 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007197 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007000 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008579 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009170 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.015003 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007900 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012338 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007096 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007176 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006520 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008127 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020340 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019752 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006910 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.198097
|
||
|
||
Printed all double excitations greater than 0.005504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4939 %
|
||
|
||
Double Excitation Contribution : 3.5061 %
|
||
|
||
||T1||/||T2|| : 5.2461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.692972 |
|
||
| 7 2 | 1 1 | 3 | | 0.692972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.053894 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.070811 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.053894 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.070811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196463
|
||
|
||
Printed all double excitations greater than 0.037449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7496 %
|
||
|
||
Double Excitation Contribution : 99.2504 %
|
||
|
||
||T1||/||T2|| : 0.0869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.046780 |
|
||
| 7 2 | 1 1 | 3 | | 0.046784 |
|
||
| 8 1 | 1 2 | 2 | | 0.054298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684974 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.684844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.017316
|
||
|
||
Printed all double excitations greater than 0.199249
|
||
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= 0.181748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185626 5.051128
|
||
2 0.205220 5.584318
|
||
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= 0.205220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185045 5.035328
|
||
2 0.204647 5.568739
|
||
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= 0.204647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185059 5.035704
|
||
2 0.204661 5.569109
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.930352474935617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9222 %
|
||
|
||
Double Excitation Contribution : 2.0778 %
|
||
|
||
||T1||/||T2|| : 6.8649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.697330 |
|
||
| 7 2 | 1 1 | 3 | | 0.697330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010947 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010947 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006343 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006343 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.011719 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008003 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.011719 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008003 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014679 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014679 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012243 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027131 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009854 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026047 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013339 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014492 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016811 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016091 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016811 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012243 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.010046 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026047 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013339 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027131 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.010046 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009854 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014492 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016091 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007056 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013795 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022524 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009440 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022524 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007635 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006426 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005935 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009440 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008823 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005824 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005770 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006734 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007441 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011757 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011757 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024538 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024538 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006734 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006889 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007441 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007993 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007056 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013795 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009440 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009440 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022524 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005935 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022524 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007635 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006426 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008823 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005824 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005770 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006734 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007441 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011757 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011757 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024538 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006734 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007441 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024538 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006889 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007993 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012148 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020387 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014492 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007898 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012283 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008312 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007194 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007153 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012243 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012117 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011248 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013201 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008613 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019667 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007763 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006468 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006854 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008181 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012243 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014492 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013201 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007763 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012117 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008613 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011248 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012148 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007898 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012283 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007194 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007153 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006468 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008181 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020387 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019667 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006854 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
Printed all double excitations greater than 0.005766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3601 %
|
||
|
||
Double Excitation Contribution : 3.6399 %
|
||
|
||
||T1||/||T2|| : 5.1452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.692129 |
|
||
| 7 2 | 1 1 | 3 | | 0.692129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.051692 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068878 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.051692 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038157
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185539 5.048785
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185533 5.048596
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.949480978604441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9185 %
|
||
|
||
Double Excitation Contribution : 2.0815 %
|
||
|
||
||T1||/||T2|| : 6.8587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.697309 |
|
||
| 7 2 | 1 1 | 3 | | 0.697309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010955 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010955 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006343 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006343 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.011743 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008014 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.011743 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008014 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014683 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014683 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012242 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027230 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009896 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026130 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013376 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014491 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016810 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016088 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016810 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012242 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.010050 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026130 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013376 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027230 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.010050 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009896 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014491 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016088 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007057 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013796 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022524 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009442 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022524 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007634 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006425 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005936 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009442 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008824 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005833 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006734 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007439 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011760 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011760 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024538 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024538 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006734 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006890 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007439 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007996 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007057 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013796 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009442 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009442 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022524 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005936 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022524 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007634 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006425 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008824 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005833 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006734 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007439 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011760 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011760 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024538 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006734 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007439 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024538 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006890 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007996 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012099 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020384 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014491 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007898 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012281 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008311 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007197 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007152 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012242 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012216 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011287 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013315 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008614 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019662 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007807 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006466 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006852 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008183 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012242 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014491 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013315 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007807 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012216 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008614 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011287 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012099 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007898 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012281 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007197 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007152 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006466 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008183 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020384 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019662 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006852 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
Printed all double excitations greater than 0.005771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.731633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1262490409 3.4354111571
|
||
2 0.1559846124 4.2445572195
|
||
3 0.6354748881 17.2921513354
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.008764438801578
|
||
@@ 8 2 -108.979028867243386
|
||
@@ 8 3 -108.499538591582478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0844 % / 0.4456 %
|
||
|
||
||T1||/||T2|| : 13.6990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.702027 |
|
||
| 7 2 | 1 1 | 3 | | 0.702027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016546 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199469
|
||
|
||
|
||
Printed all double excitations greater than 0.014561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1025 % / 0.9276 %
|
||
|
||
||T1||/||T2|| : 9.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.701127 |
|
||
| 7 2 | 1 1 | 3 | | 0.701128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.028249 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035910 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.028249 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198967
|
||
|
||
|
||
Printed all double excitations greater than 0.020299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3873 % / 98.5396 %
|
||
|
||
||T1||/||T2|| : 0.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.036002 |
|
||
| 8 1 | 1 2 | 2 | | -0.095658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692611 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.020718
|
||
|
||
|
||
Printed all double excitations greater than 0.198924
|
||
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= 0.635475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129589 3.526304
|
||
2 0.159607 4.343115
|
||
3 0.639585 17.403984
|
||
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= 0.639585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129458 3.522726
|
||
2 0.159471 4.339421
|
||
3 0.639415 17.399360
|
||
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= 0.639415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129463 3.522870
|
||
2 0.159476 4.339574
|
||
3 0.639422 17.399548
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.495591837194354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0836 % / 0.4487 %
|
||
|
||
||T1||/||T2|| : 13.6698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701961 |
|
||
| 7 2 | 1 1 | 3 | | 0.701961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016504 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199467
|
||
|
||
|
||
Printed all double excitations greater than 0.014592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1016 % / 0.9245 %
|
||
|
||
||T1||/||T2|| : 9.8210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.701084 |
|
||
| 7 2 | 1 1 | 3 | | 0.701084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.027876 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035667 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.027876 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3870 % / 98.5287 %
|
||
|
||
||T1||/||T2|| : 0.1047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.036308 |
|
||
| 8 1 | 1 2 | 2 | | -0.096130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692482 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.020826
|
||
|
||
|
||
Printed all double excitations greater than 0.198913
|
||
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= 0.159476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140288 3.817418
|
||
2 0.171512 4.667071
|
||
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= 0.171512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140096 3.812195
|
||
2 0.171294 4.661148
|
||
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= 0.171294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140099 3.812289
|
||
2 0.171298 4.661252
|
||
|
||
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 -108.963715620973744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 0.4581 %
|
||
|
||
||T1||/||T2|| : 13.5851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701726 |
|
||
| 7 2 | 1 1 | 3 | | 0.701726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016334 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199460
|
||
|
||
|
||
Printed all double excitations greater than 0.014682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0987 % / 0.9104 %
|
||
|
||
||T1||/||T2|| : 9.9043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.700942 |
|
||
| 7 2 | 1 1 | 3 | | 0.700942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026545 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034740 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026545 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020091
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140592 3.825693
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140584 3.825487
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.994429427399510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0807 % / 0.4586 %
|
||
|
||
||T1||/||T2|| : 13.5801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701715 |
|
||
| 7 2 | 1 1 | 3 | | 0.701715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016325 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199460
|
||
|
||
|
||
Printed all double excitations greater than 0.014688
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6938446823
|
||
Total MP2 energy: -109.1638291345
|
||
Total CC2 energy: -109.1904222961
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7040334 | 19.15772 | 154517.479 | 87.58 |
|
||
| ^1Ag | 2 | 0.8775015 | 23.87803 | 192589.325 | 45.55 |
|
||
| ^1Ag | 3 | 0.9096351 | 24.75243 | 199641.830 | 52.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6463330 | 17.58762 | 141853.707 | 96.32 |
|
||
| ^3Ag | 2 | 0.8996222 | 24.47997 | 197444.253 | 84.25 |
|
||
| ^3Ag | 3 | 0.9153555 | 24.90809 | 200897.308 | 73.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4755394 | 12.94009 | 104368.839 | 83.34 |
|
||
| ^1B3u | 2 | 0.9614827 | 26.16327 | 211021.049 | 79.37 |
|
||
| ^1B3u | 3 | 1.0298964 | 28.02491 | 226036.120 | 92.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3947649 | 10.74210 | 86640.881 | 96.52 |
|
||
| ^3B3u | 2 | 0.9339973 | 25.41536 | 204988.714 | 89.41 |
|
||
| ^3B3u | 3 | 1.0021794 | 27.27069 | 219952.945 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4755394 | 12.94009 | 104368.836 | 83.34 |
|
||
| ^1B2u | 2 | 0.9614837 | 26.16330 | 211021.282 | 79.37 |
|
||
| ^1B2u | 3 | 1.0298956 | 28.02489 | 226035.956 | 92.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3947643 | 10.74208 | 86640.745 | 96.52 |
|
||
| ^3B2u | 2 | 0.9339963 | 25.41533 | 204988.501 | 89.41 |
|
||
| ^3B2u | 3 | 1.0021805 | 27.27072 | 219953.186 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9096348 | 24.75242 | 199641.762 | 36.87 |
|
||
| ^1B1g | 2 | 0.9177165 | 24.97233 | 201415.478 | 36.68 |
|
||
| ^1B1g | 3 | 1.0118018 | 27.53253 | 222064.815 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9153553 | 24.90809 | 200897.271 | 73.60 |
|
||
| ^3B1g | 2 | 0.9166118 | 24.94228 | 201173.036 | 69.48 |
|
||
| ^3B1g | 3 | 1.0118011 | 27.53251 | 222064.666 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2782595 | 7.57183 | 61070.898 | 97.57 |
|
||
| ^1B1u | 2 | 0.3938674 | 10.71768 | 86443.908 | 96.79 |
|
||
| ^1B1u | 3 | 0.6151704 | 16.73964 | 135014.287 | 93.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1564921 | 4.25837 | 34346.048 | 99.47 |
|
||
| ^3B1u | 2 | 0.2053361 | 5.58748 | 45066.064 | 99.44 |
|
||
| ^3B1u | 3 | 0.4349626 | 11.83593 | 95463.248 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2431562 | 6.61662 | 53366.622 | 94.42 |
|
||
| ^1B2g | 2 | 0.5190794 | 14.12487 | 113924.768 | 97.73 |
|
||
| ^1B2g | 3 | 0.7715355 | 20.99455 | 169332.461 | 83.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2038420 | 5.54682 | 44738.137 | 98.50 |
|
||
| ^3B2g | 2 | 0.4668941 | 12.70483 | 102471.407 | 99.38 |
|
||
| ^3B2g | 3 | 0.7466258 | 20.31672 | 163865.414 | 97.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2431562 | 6.61662 | 53366.622 | 94.42 |
|
||
| ^1B3g | 2 | 0.5190794 | 14.12487 | 113924.768 | 97.73 |
|
||
| ^1B3g | 3 | 0.7715355 | 20.99455 | 169332.461 | 83.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2038420 | 5.54682 | 44738.137 | 98.50 |
|
||
| ^3B3g | 2 | 0.4668941 | 12.70483 | 102471.407 | 99.38 |
|
||
| ^3B3g | 3 | 0.7466258 | 20.31672 | 163865.414 | 97.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2495468 | 6.79052 | 54769.201 | 98.10 |
|
||
| ^1Au | 2 | 0.2782592 | 7.57182 | 61070.837 | 97.57 |
|
||
| ^1Au | 3 | 1.1303862 | 30.75937 | 248091.088 | 90.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2053291 | 5.58729 | 45064.531 | 99.44 |
|
||
| ^3Au | 2 | 0.2443940 | 6.65030 | 53638.283 | 99.25 |
|
||
| ^3Au | 3 | 1.1230343 | 30.55932 | 246477.528 | 97.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4863888516
|
||
2 ^1Ag -108.3129207582
|
||
3 ^1Ag -108.2807871785
|
||
1 ^3Ag -108.5440892464
|
||
2 ^3Ag -108.2908000786
|
||
3 ^3Ag -108.2750668031
|
||
1 ^1B3u -108.7148828732
|
||
2 ^1B3u -108.2289396434
|
||
3 ^1B3u -108.1605259424
|
||
1 ^3B3u -108.7956573903
|
||
2 ^3B3u -108.2564249839
|
||
3 ^3B3u -108.1882429315
|
||
1 ^1B2u -108.7148828855
|
||
2 ^1B2u -108.2289385796
|
||
3 ^1B2u -108.1605266905
|
||
1 ^3B2u -108.7956580104
|
||
2 ^3B2u -108.2564259552
|
||
3 ^3B2u -108.1882418319
|
||
1 ^1B1g -108.2807874909
|
||
2 ^1B1g -108.2727058460
|
||
3 ^1B1g -108.1786205404
|
||
1 ^3B1g -108.2750669692
|
||
2 ^3B1g -108.2738104931
|
||
3 ^3B1g -108.1786212205
|
||
1 ^1B1u -108.9121628070
|
||
2 ^1B1u -108.7965548676
|
||
3 ^1B1u -108.5752519330
|
||
1 ^3B1u -109.0339301860
|
||
2 ^3B1u -108.9850861996
|
||
3 ^3B1u -108.7554597287
|
||
1 ^1B2g -108.9472660705
|
||
2 ^1B2g -108.6713428533
|
||
3 ^1B2g -108.4188868273
|
||
1 ^3B2g -108.9865803428
|
||
2 ^3B2g -108.7235282073
|
||
3 ^3B2g -108.4437965268
|
||
1 ^1B3g -108.9472660705
|
||
2 ^1B3g -108.6713428533
|
||
3 ^1B3g -108.4188868273
|
||
1 ^3B3g -108.9865803428
|
||
2 ^3B3g -108.7235282073
|
||
3 ^3B3g -108.4437965268
|
||
1 ^1Au -108.9408754523
|
||
2 ^1Au -108.9121630837
|
||
3 ^1Au -108.0600361143
|
||
1 ^3Au -108.9850931844
|
||
2 ^3Au -108.9460282954
|
||
3 ^3Au -108.0673880366
|
||
|
||
|
||
Total SCF energy: -108.6938446823
|
||
Total RSTAR energy: -109.1904222961
|
||
Total CCSD energy: -109.1020051711
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3310940 | 9.00953 | 72666.726 | 0.54 |
|
||
| ^1Ag | 2 | 0.3977262 | 10.82268 | 87290.819 | 0.00 |
|
||
| ^1Ag | 3 | 0.4749148 | 12.92309 | 104231.755 | 0.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3298023 | 8.97438 | 72383.237 | 0.10 |
|
||
| ^3Ag | 2 | 0.5229442 | 14.23003 | 114772.976 | 4.20 |
|
||
| ^3Ag | 3 | 0.5291915 | 14.40003 | 116144.118 | 5.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3995112 | 10.87125 | 87682.582 | 35.42 |
|
||
| ^1B3u | 2 | 0.5152737 | 14.02131 | 113089.499 | 31.38 |
|
||
| ^1B3u | 3 | 0.5436764 | 14.79419 | 119323.173 | 35.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3760773 | 10.23358 | 82539.430 | 91.34 |
|
||
| ^3B3u | 2 | 0.3947243 | 10.74099 | 86631.971 | 2.11 |
|
||
| ^3B3u | 3 | 0.4600274 | 12.51798 | 100964.348 | 31.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3995112 | 10.87125 | 87682.582 | 35.42 |
|
||
| ^1B2u | 2 | 0.5152736 | 14.02131 | 113089.490 | 31.38 |
|
||
| ^1B2u | 3 | 0.5436764 | 14.79419 | 119323.182 | 35.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3760773 | 10.23359 | 82539.437 | 91.34 |
|
||
| ^3B2u | 2 | 0.3947243 | 10.74099 | 86631.959 | 2.11 |
|
||
| ^3B2u | 3 | 0.4600276 | 12.51799 | 100964.385 | 31.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3977261 | 10.82268 | 87290.788 | 0.00 |
|
||
| ^1B1g | 2 | 0.4749149 | 12.92309 | 104231.763 | 0.05 |
|
||
| ^1B1g | 3 | 0.4831976 | 13.14848 | 106049.622 | 1.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3298023 | 8.97438 | 72383.247 | 0.10 |
|
||
| ^3B1g | 2 | 0.3896589 | 10.60316 | 85520.247 | 0.35 |
|
||
| ^3B1g | 3 | 0.5007162 | 13.62518 | 109894.504 | 4.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2257685 | 6.14347 | 49550.462 | 95.96 |
|
||
| ^1B1u | 2 | 0.3695544 | 10.05609 | 81107.815 | 96.11 |
|
||
| ^1B1u | 3 | 0.6626681 | 18.03212 | 145438.839 | 91.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0788759 | 2.14632 | 17311.259 | 99.51 |
|
||
| ^3B1u | 2 | 0.1483897 | 4.03789 | 32567.766 | 99.43 |
|
||
| ^3B1u | 3 | 0.4035726 | 10.98177 | 88573.937 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2189792 | 5.95873 | 48060.369 | 94.43 |
|
||
| ^1B2g | 2 | 0.4639673 | 12.62519 | 101829.040 | 95.96 |
|
||
| ^1B2g | 3 | 0.6473126 | 17.61427 | 142068.682 | 48.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1726355 | 4.69765 | 37889.106 | 98.84 |
|
||
| ^3B2g | 2 | 0.4105701 | 11.17218 | 90109.714 | 99.13 |
|
||
| ^3B2g | 3 | 0.6473189 | 17.61444 | 142070.081 | 59.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2189792 | 5.95873 | 48060.369 | 94.43 |
|
||
| ^1B3g | 2 | 0.4639673 | 12.62519 | 101829.040 | 95.96 |
|
||
| ^1B3g | 3 | 0.6473126 | 17.61427 | 142068.682 | 48.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1726355 | 4.69765 | 37889.106 | 98.84 |
|
||
| ^3B3g | 2 | 0.4105701 | 11.17218 | 90109.714 | 99.13 |
|
||
| ^3B3g | 3 | 0.6473189 | 17.61444 | 142070.081 | 59.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2040641 | 5.55287 | 44786.896 | 97.43 |
|
||
| ^1Au | 2 | 0.2257686 | 6.14347 | 49550.469 | 95.96 |
|
||
| ^1Au | 3 | 0.9492249 | 25.82972 | 208330.781 | 0.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1483891 | 4.03787 | 32567.645 | 99.43 |
|
||
| ^3Au | 2 | 0.1862412 | 5.06788 | 40875.219 | 99.02 |
|
||
| ^3Au | 3 | 0.7316326 | 19.90874 | 160574.803 | 1.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7709112006
|
||
2 ^1Ag -108.7042789334
|
||
3 ^1Ag -108.6270903450
|
||
1 ^3Ag -108.7722028753
|
||
2 ^3Ag -108.5790610118
|
||
3 ^3Ag -108.5728136280
|
||
1 ^1B3u -108.7024939273
|
||
2 ^1B3u -108.5867314960
|
||
3 ^1B3u -108.5583287862
|
||
1 ^3B3u -108.7259278526
|
||
2 ^3B3u -108.7072808659
|
||
3 ^3B3u -108.6419777490
|
||
1 ^1B2u -108.7024939281
|
||
2 ^1B2u -108.5867315354
|
||
3 ^1B2u -108.5583287455
|
||
1 ^3B2u -108.7259278218
|
||
2 ^3B2u -108.7072809173
|
||
3 ^3B2u -108.6419775811
|
||
1 ^1B1g -108.7042790721
|
||
2 ^1B1g -108.6270903111
|
||
3 ^1B1g -108.6188075358
|
||
1 ^3B1g -108.7722028282
|
||
2 ^3B1g -108.7123462512
|
||
3 ^3B1g -108.6012889656
|
||
1 ^1B1u -108.8762366525
|
||
2 ^1B1u -108.7324507686
|
||
3 ^1B1u -108.4393370574
|
||
1 ^3B1u -109.0231292694
|
||
2 ^3B1u -108.9536155075
|
||
3 ^3B1u -108.6984326136
|
||
1 ^1B2g -108.8830260159
|
||
2 ^1B2g -108.6380379208
|
||
3 ^1B2g -108.4546926189
|
||
1 ^3B2g -108.9293697014
|
||
2 ^3B2g -108.6914350990
|
||
3 ^3B2g -108.4546862460
|
||
1 ^1B3g -108.8830260159
|
||
2 ^1B3g -108.6380379208
|
||
3 ^1B3g -108.4546926189
|
||
1 ^3B3g -108.9293697014
|
||
2 ^3B3g -108.6914350990
|
||
3 ^3B3g -108.4546862460
|
||
1 ^1Au -108.8979410550
|
||
2 ^1Au -108.8762366188
|
||
3 ^1Au -108.1527802803
|
||
1 ^3Au -108.9536160629
|
||
2 ^3Au -108.9157639686
|
||
3 ^3Au -108.3703725283
|
||
|
||
|
||
Total SCF energy: -108.6938446823
|
||
Total RSTAR energy: -109.1020051711
|
||
Total CC3 energy: -109.1350134797
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2775790 | 7.55331 | 60921.541 | 0.41 |
|
||
| ^1Ag | 2 | 0.3518565 | 9.57450 | 77223.567 | 0.00 |
|
||
| ^1Ag | 3 | 0.4116050 | 11.20034 | 90336.862 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2799461 | 7.61772 | 61441.060 | 0.10 |
|
||
| ^3Ag | 2 | 0.4542823 | 12.36165 | 99703.434 | 1.92 |
|
||
| ^3Ag | 3 | 0.4562213 | 12.41441 | 100128.991 | 2.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3393634 | 9.23455 | 74481.658 | 16.35 |
|
||
| ^1B3u | 2 | 0.4054787 | 11.03364 | 88992.283 | 0.02 |
|
||
| ^1B3u | 3 | 0.4492682 | 12.22521 | 98602.978 | 5.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3194439 | 8.69251 | 70109.823 | 4.11 |
|
||
| ^3B3u | 2 | 0.3428599 | 9.32969 | 75249.060 | 56.30 |
|
||
| ^3B3u | 3 | 0.3738717 | 10.17357 | 82055.348 | 0.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3393634 | 9.23455 | 74481.658 | 16.35 |
|
||
| ^1B2u | 2 | 0.4054787 | 11.03364 | 88992.283 | 0.02 |
|
||
| ^1B2u | 3 | 0.4492682 | 12.22521 | 98602.978 | 5.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3194439 | 8.69251 | 70109.823 | 4.11 |
|
||
| ^3B2u | 2 | 0.3428599 | 9.32969 | 75249.060 | 56.30 |
|
||
| ^3B2u | 3 | 0.3738717 | 10.17357 | 82055.347 | 0.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3518552 | 9.57447 | 77223.293 | 0.00 |
|
||
| ^1B1g | 2 | 0.4116053 | 11.20035 | 90336.910 | 0.05 |
|
||
| ^1B1g | 3 | 0.4281620 | 11.65088 | 93970.691 | 0.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2799480 | 7.61777 | 61441.482 | 0.10 |
|
||
| ^3B1g | 2 | 0.3316087 | 9.02353 | 72779.691 | 0.28 |
|
||
| ^3B1g | 3 | 0.4329927 | 11.78233 | 95030.918 | 1.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2046622 | 5.56914 | 44918.161 | 96.36 |
|
||
| ^1B1u | 2 | 0.3046289 | 8.28937 | 66858.315 | 96.71 |
|
||
| ^1B1u | 3 | 0.5798197 | 15.77770 | 127255.716 | 91.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0822657 | 2.23856 | 18055.237 | 99.48 |
|
||
| ^3B1u | 2 | 0.1405890 | 3.82562 | 30855.717 | 99.46 |
|
||
| ^3B1u | 3 | 0.3960248 | 10.77638 | 86917.406 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2095579 | 5.70236 | 45992.650 | 94.00 |
|
||
| ^1B2g | 2 | 0.4436854 | 12.07329 | 97377.690 | 95.20 |
|
||
| ^1B2g | 3 | 0.5834456 | 15.87636 | 128051.517 | 34.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1658750 | 4.51369 | 36405.352 | 98.78 |
|
||
| ^3B2g | 2 | 0.3963656 | 10.78566 | 86992.197 | 99.02 |
|
||
| ^3B2g | 3 | 0.5654095 | 15.38558 | 124093.051 | 15.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2095579 | 5.70236 | 45992.650 | 94.00 |
|
||
| ^1B3g | 2 | 0.4436854 | 12.07329 | 97377.690 | 95.20 |
|
||
| ^1B3g | 3 | 0.5834456 | 15.87636 | 128051.517 | 34.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1658750 | 4.51369 | 36405.352 | 98.78 |
|
||
| ^3B3g | 2 | 0.3963656 | 10.78566 | 86992.197 | 99.02 |
|
||
| ^3B3g | 3 | 0.5654095 | 15.38558 | 124093.051 | 15.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1855325 | 5.04860 | 40719.677 | 97.92 |
|
||
| ^1Au | 2 | 0.2046610 | 5.56911 | 44917.898 | 96.36 |
|
||
| ^1Au | 3 | 0.7988440 | 21.73765 | 175325.992 | 0.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1405841 | 3.82549 | 30854.633 | 99.46 |
|
||
| ^3Au | 2 | 0.1712979 | 4.66125 | 37595.534 | 98.99 |
|
||
| ^3Au | 3 | 0.6394216 | 17.39955 | 140336.828 | 1.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8574345108
|
||
2 ^1Ag -108.7831570169
|
||
3 ^1Ag -108.7234084472
|
||
1 ^3Ag -108.8550674112
|
||
2 ^3Ag -108.6807312046
|
||
3 ^3Ag -108.6787922222
|
||
1 ^1B3u -108.7956500730
|
||
2 ^1B3u -108.7295347991
|
||
3 ^1B3u -108.6857452522
|
||
1 ^3B3u -108.8155696197
|
||
2 ^3B3u -108.7921535323
|
||
3 ^3B3u -108.7611418034
|
||
1 ^1B2u -108.7956500730
|
||
2 ^1B2u -108.7295347990
|
||
3 ^1B2u -108.6857452508
|
||
1 ^3B2u -108.8155696197
|
||
2 ^3B2u -108.7921535323
|
||
3 ^3B2u -108.7611418059
|
||
1 ^1B1g -108.7831582655
|
||
2 ^1B1g -108.7234082263
|
||
3 ^1B1g -108.7068515056
|
||
1 ^3B1g -108.8550654875
|
||
2 ^3B1g -108.8034048059
|
||
3 ^3B1g -108.7020207517
|
||
1 ^1B1u -108.9303512768
|
||
2 ^1B1u -108.8303845796
|
||
3 ^1B1u -108.5551937674
|
||
1 ^3B1u -109.0527477647
|
||
2 ^3B1u -108.9944244854
|
||
3 ^3B1u -108.7389886338
|
||
1 ^1B2g -108.9254555472
|
||
2 ^1B2g -108.6913280756
|
||
3 ^1B2g -108.5515678347
|
||
1 ^3B2g -108.9691384891
|
||
2 ^3B2g -108.7386478613
|
||
3 ^3B2g -108.5696039319
|
||
1 ^1B3g -108.9254555472
|
||
2 ^1B3g -108.6913280756
|
||
3 ^1B3g -108.5515678347
|
||
1 ^3B3g -108.9691384891
|
||
2 ^3B3g -108.7386478613
|
||
3 ^3B3g -108.5696039319
|
||
1 ^1Au -108.9494809786
|
||
2 ^1Au -108.9303524749
|
||
3 ^1Au -108.3361694759
|
||
1 ^3Au -108.9944294274
|
||
2 ^3Au -108.9637156210
|
||
3 ^3Au -108.4955918372
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1486.363 295.183
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:19 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 minutes 47 seconds
|
||
Total wall time used in DALTON: 4 minutes 55 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:19 2019
|
||
Host name : nazare014.cluster
|