18626 lines
850 KiB
Plaintext
18626 lines
850 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 09:31:43 2019
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Host name : nazare079.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/TZ-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
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.700
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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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.35000000 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
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
|
||
|
||
|
||
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: 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 14.292993 0.000000 1.000000 0.000000
|
||
IC 14.292993 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 35358.51 MHz ( 1.179433 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.148148148148 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.30 seconds
|
||
Total CPU time used in HERMIT: 0.32 seconds
|
||
Total wall time used in HERMIT: 0.09 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
|
||
-15.673981 -1.238035 -0.527111
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.675137 -0.850721 -0.312615
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.420310
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.420310
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:31:43 2019
|
||
Host name : nazare079.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 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 -108.597593500 1.89D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012486
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.756953684 3.16D-01 -1.59D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010308
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.762223944 7.32D-02 -5.27D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011931
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.762717365 1.54D-02 -4.93D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011277
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.762742263 3.12D-03 -2.49D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011390
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.762743326 4.04D-04 -1.06D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011357
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.762743341 4.12D-05 -1.48D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011359
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.762743341 6.97D-06 -1.94D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011359
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.762743341 5.84D-07 -5.63D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.762743340703 5.84D-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 -15.77353537 -1.26596145 -0.59068718 0.38822963 0.58310011
|
||
1.08163423 1.64335118 1.89424342 2.83484175 3.85522965
|
||
3.96703575 4.73214202 5.56728051 6.20159729 8.30665392
|
||
11.67783103
|
||
|
||
2 B3u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750
|
||
4.09740865 4.99965820 5.44167326
|
||
|
||
3 B2u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750
|
||
4.09740865 4.99965820 5.44167326
|
||
|
||
4 B1g 1.08163423 3.85522965 4.73214202
|
||
|
||
5 B1u -15.77261348 -0.87365064 0.31487356 0.54517018 0.81076973
|
||
1.39844982 1.82607476 1.96991458 4.04751249 4.60864742
|
||
4.78667054 4.91390605 6.07915838 8.80293996 10.13925733
|
||
11.78542200
|
||
|
||
6 B2g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395
|
||
4.93851216 5.59689683 5.93136501
|
||
|
||
7 B3g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395
|
||
4.93851216 5.59689683 5.93136501
|
||
|
||
8 Au 1.39844982 4.60864742 4.91390605
|
||
|
||
E(LUMO) : 0.02677818 au (symmetry 6)
|
||
- E(HOMO) : -0.50447378 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.53125196 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.130 0.026
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.762743340703
|
||
@ Nuclear repulsion: 18.148148148148
|
||
@ Electronic energy: -126.910891488851
|
||
|
||
@ Final gradient norm: 0.000000583690
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:31:43 2019
|
||
Host name : nazare079.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 0.7047 -0.0079 0.0030 0.0220 -0.0403 -0.0000 0.2314
|
||
2 N :s -0.0097 0.6368 0.2239 -0.2305 -0.1205 -0.0000 1.1697
|
||
3 N :s 0.0027 0.0037 -0.0052 -0.5706 -0.0531 0.0000 -0.7079
|
||
4 N :s 0.0005 -0.0878 0.1406 2.2801 0.0362 0.0000 1.2869
|
||
5 N :pz -0.0037 -0.1885 0.6711 -0.1106 -0.0006 0.0000 -0.1222
|
||
6 N :pz 0.0026 0.0094 -0.0252 -0.0817 1.0347 -0.0000 0.7118
|
||
7 N :pz 0.0010 0.0403 -0.0459 0.0658 -1.1052 0.0000 -0.5726
|
||
8 N :dxx 0.0007 -0.0016 0.0020 -0.0622 0.0038 0.0067 -0.0924
|
||
9 N :dyy 0.0007 -0.0016 0.0020 -0.0622 0.0038 -0.0067 -0.0924
|
||
10 N :dzz 0.0009 0.0066 -0.0078 -0.0642 -0.0133 -0.0000 -0.0802
|
||
11 N :dxx 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 -0.3277 -0.7996
|
||
12 N :dyy 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 0.3277 -0.7996
|
||
13 N :dzz 0.0015 0.0120 -0.0212 -0.4311 -0.0654 -0.0000 -0.1688
|
||
14 N :fxxz -0.0001 0.0004 0.0003 0.0009 -0.0672 0.0068 -0.0417
|
||
15 N :fyyz -0.0001 0.0004 0.0003 0.0009 -0.0672 -0.0068 -0.0417
|
||
16 N :fzzz -0.0001 -0.0023 0.0028 0.0072 -0.0675 0.0000 -0.0357
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5398 -0.0235 -0.0000 0.0970 -0.0000 0.0772
|
||
2 N :s -2.5909 -0.1772 0.0000 0.1066 -0.0000 0.4002
|
||
3 N :s 0.6392 0.0093 -0.0000 -0.0572 0.0000 0.0495
|
||
4 N :s -0.2588 0.0786 0.0000 -0.2772 -0.0000 -0.3046
|
||
5 N :pz -0.3966 3.1068 0.0000 0.5165 -0.0000 0.5738
|
||
6 N :pz 1.0292 -4.4892 -0.0000 0.1772 0.0000 -3.4218
|
||
7 N :pz -0.2816 -0.3197 0.0000 -0.1375 -0.0000 0.4588
|
||
8 N :dxx 0.0983 0.0025 -0.0019 -0.1325 -0.4111 -0.2047
|
||
9 N :dyy 0.0983 0.0025 0.0019 -0.1325 0.4111 -0.2047
|
||
10 N :dzz 0.1020 -0.0189 -0.0000 0.2611 0.0000 0.3468
|
||
11 N :dxx 0.4229 0.0327 -0.0383 0.1633 0.1896 0.1720
|
||
12 N :dyy 0.4229 0.0327 0.0383 0.1633 -0.1896 0.1720
|
||
13 N :dzz 0.8253 0.0620 -0.0000 -0.1191 0.0000 -0.2480
|
||
14 N :fxxz -0.0726 0.2483 -0.3342 0.0646 0.0119 0.4108
|
||
15 N :fyyz -0.0726 0.2483 0.3342 0.0646 -0.0119 0.4108
|
||
16 N :fzzz -0.0472 0.3409 -0.0000 -0.2093 -0.0000 0.5015
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216
|
||
2 N :px -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632
|
||
3 N :px 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066
|
||
4 N :dxz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069
|
||
5 N :dxz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810
|
||
6 N :fxxx 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129
|
||
7 N :fxyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129
|
||
8 N :fxzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 -0.0000 0.1802
|
||
|
||
Orbital 8
|
||
1 N :px -0.8477
|
||
2 N :px 4.7962
|
||
3 N :px -0.2323
|
||
4 N :dxz 0.0322
|
||
5 N :dxz 0.0285
|
||
6 N :fxxx -0.6986
|
||
7 N :fxyy -0.6986
|
||
8 N :fxzz -0.6379
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216
|
||
2 N :py -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632
|
||
3 N :py 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066
|
||
4 N :dyz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069
|
||
5 N :dyz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810
|
||
6 N :fxxy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129
|
||
7 N :fyyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129
|
||
8 N :fyzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 0.0000 0.1802
|
||
|
||
Orbital 8
|
||
1 N :py -0.8477
|
||
2 N :py 4.7962
|
||
3 N :py -0.2323
|
||
4 N :dyz 0.0322
|
||
5 N :dyz 0.0285
|
||
6 N :fxxy -0.6986
|
||
7 N :fyyy -0.6986
|
||
8 N :fyzz -0.6379
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0134 0.0037 0.8222
|
||
2 N :dxy 0.6554 0.0765 -0.3793
|
||
3 N :fxyz -0.0136 0.6683 -0.0237
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7040 0.0017 0.0164 0.0005 0.1623 0.0000 -0.2907
|
||
2 N :s -0.0126 0.7059 -0.3436 0.0159 0.8367 0.0000 -1.4133
|
||
3 N :s 0.0036 0.0129 -0.1055 -0.4712 0.7895 0.0000 0.6511
|
||
4 N :s -0.0022 -0.0042 -1.1309 2.2205 -8.7158 -0.0000 1.0916
|
||
5 N :pz -0.0050 0.2323 0.4864 -0.6531 -0.3563 0.0000 -0.7519
|
||
6 N :pz 0.0078 -0.0211 -0.0880 -0.1200 -0.2367 -0.0000 -0.2108
|
||
7 N :pz 0.0032 -0.0254 1.3760 0.4479 3.7582 0.0000 -1.1842
|
||
8 N :dxx 0.0009 0.0021 -0.0196 -0.0495 0.0648 0.0060 0.0912
|
||
9 N :dyy 0.0009 0.0021 -0.0196 -0.0495 0.0648 -0.0060 0.0912
|
||
10 N :dzz 0.0009 -0.0009 0.0019 -0.0481 0.0904 0.0000 0.0552
|
||
11 N :dxx 0.0019 0.0050 -0.0559 -0.3144 0.6789 -0.3933 0.3302
|
||
12 N :dyy 0.0019 0.0050 -0.0559 -0.3144 0.6789 0.3933 0.3302
|
||
13 N :dzz 0.0003 0.0021 -0.1481 -0.5258 0.3927 0.0000 1.3829
|
||
16 N :fzzz -0.0002 0.0008 0.0163 0.0223 0.0390 0.0000 -0.0654
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.3085 0.0548 -0.0000 0.0202 -0.0000
|
||
2 N :s 1.6915 0.2995 -0.0000 0.2199 -0.0000
|
||
3 N :s -1.0547 -0.3199 -0.0000 -0.0508 0.0000
|
||
4 N :s 6.3931 0.2112 0.0000 2.6300 0.0000
|
||
5 N :pz -0.3128 -2.4354 -0.0000 0.6825 -0.0000
|
||
6 N :pz 0.0774 4.1369 0.0000 -0.2154 0.0000
|
||
7 N :pz -2.3929 0.7854 -0.0000 -1.7628 0.0000
|
||
8 N :dxx -0.1213 -0.0142 -0.2071 0.1804 -0.3651
|
||
9 N :dyy -0.1213 -0.0142 0.2071 0.1804 0.3651
|
||
10 N :dzz -0.1355 -0.0709 -0.0000 -0.4024 0.0000
|
||
11 N :dxx -1.1570 -0.1889 0.0694 -0.3256 0.2427
|
||
12 N :dyy -1.1570 -0.1889 -0.0694 -0.3256 -0.2427
|
||
13 N :dzz -0.2831 -0.7274 -0.0000 0.7292 -0.0000
|
||
14 N :fxxz -0.0116 -0.0028 0.3226 -0.0867 -0.2065
|
||
15 N :fyyz -0.0116 -0.0028 -0.3226 -0.0867 0.2065
|
||
16 N :fzzz -0.0301 -0.3092 -0.0000 -0.2997 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7027 -0.2016 -0.4002 -3.1928 -0.0000 -0.0969 0.3500
|
||
2 N :px -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390
|
||
3 N :px 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233
|
||
4 N :dxz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927
|
||
5 N :dxz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287
|
||
6 N :fxxx 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924
|
||
7 N :fxyy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924
|
||
8 N :fxzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776
|
||
|
||
Orbital 8
|
||
1 N :px -1.6114
|
||
2 N :px 5.3617
|
||
3 N :px 0.0537
|
||
4 N :dxz 0.1769
|
||
5 N :dxz -0.7653
|
||
6 N :fxxx -0.7229
|
||
7 N :fxyy -0.7229
|
||
8 N :fxzz -0.1381
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7027 -0.2016 -0.4002 -3.1928 0.0000 -0.0969 0.3500
|
||
2 N :py -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390
|
||
3 N :py 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233
|
||
4 N :dyz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927
|
||
5 N :dyz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287
|
||
6 N :fxxy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924
|
||
7 N :fyyy 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924
|
||
8 N :fyzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776
|
||
|
||
Orbital 8
|
||
1 N :py -1.6114
|
||
2 N :py 5.3617
|
||
3 N :py 0.0537
|
||
4 N :dyz 0.1769
|
||
5 N :dyz -0.7653
|
||
6 N :fxxy -0.7229
|
||
7 N :fyyy -0.7229
|
||
8 N :fyzz -0.1381
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0119 -0.4141 0.7301
|
||
2 N :dxy 0.7867 0.1389 -0.4853
|
||
3 N :fxyz 0.0110 0.6451 0.4130
|
||
|
||
Total CPU time used in SIRIUS : 0.17 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:31:43 2019
|
||
Host name : nazare079.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 -15.7735
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7726
|
||
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 : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2631254966743768
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2616868051756143
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2832468834730832
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2890137676306637
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2890341576787989
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2890608288923886
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2890710797775711
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2890735762071159
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2890738562062296
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2890735682328369
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2890736080075129
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2890735697282878
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2890735674813953
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.289073567481
|
||
Final 2-norm of the CC vector function: 5.12524430D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7627433407
|
||
|
||
Total MP2 energy: -109.2631254967
|
||
|
||
Total CC2 energy: -109.2890735675
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6339197509 17.2498338996
|
||
2 0.7075159666 19.2524888028
|
||
3 0.7618771856 20.7317328178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.655153816596780
|
||
@@ 1 2 -108.581557600844505
|
||
@@ 1 3 -108.527196381895294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8941 %
|
||
|
||
Double Excitation Contribution : 7.1059 %
|
||
|
||
||T1||/||T2|| : 3.6156
|
||
|
||
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 | 14 | | 0.949175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.058427 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.058426 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.054150 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115500 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.192763
|
||
|
||
Printed all double excitations greater than 0.053314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3621 %
|
||
|
||
Double Excitation Contribution : 11.6379 %
|
||
|
||
||T1||/||T2|| : 2.7555
|
||
|
||
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 | 41 | | -0.904667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.081361 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.086082 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.162028 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.086083 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.162028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.188002
|
||
|
||
Printed all double excitations greater than 0.068229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5132 %
|
||
|
||
Double Excitation Contribution : 9.4868 %
|
||
|
||
||T1||/||T2|| : 3.0888
|
||
|
||
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 | 27 | | -0.669083 |
|
||
| 3 3 | 1 1 | 34 | | 0.668921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.147908 |
|
||
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | 0.105934 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.147856 |
|
||
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | -0.105905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.190277
|
||
|
||
Printed all double excitations greater than 0.061601
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.6036550392 16.4262892008
|
||
2 0.6635870747 18.0571228458
|
||
3 0.7444570023 20.2577055163
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.685418528325414
|
||
@@ 1 2 -108.625486492804484
|
||
@@ 1 3 -108.544616565221446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9118 % / 1.5826 %
|
||
|
||
||T1||/||T2|| : 6.2522
|
||
|
||
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 | 14 | | 0.956956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.042158 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.042158 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.032381 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.055174 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.055174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.197490
|
||
|
||
|
||
Printed all double excitations greater than 0.031587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8290 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1280 % / 2.0429 %
|
||
|
||
||T1||/||T2|| : 5.5260
|
||
|
||
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 | 41 | | 0.890814 |
|
||
| 5 5 | 2 1 | 42 | | -0.239908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.041553 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.054000 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.064973 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.041553 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.054000 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.064973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
|
||
Printed all single excitations greater than 0.196803
|
||
|
||
|
||
Printed all double excitations greater than 0.035614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3496 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6806 % / 0.9697 %
|
||
|
||
||T1||/||T2|| : 6.0606
|
||
|
||
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 | 27 | | -0.658722 |
|
||
| 3 3 | 1 1 | 34 | | -0.658722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.032685 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.032685 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.105912 |
|
||
| 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | 0.037422 |
|
||
| 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | 0.037422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.197332
|
||
|
||
|
||
Printed all double excitations greater than 0.032560
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4667914999 12.7020428502
|
||
2 0.6622700849 18.0212857310
|
||
3 0.7487763669 20.3752414069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.822282067562369
|
||
@@ 2 2 -108.626803482581380
|
||
@@ 2 3 -108.540297200586508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8280 %
|
||
|
||
Double Excitation Contribution : 15.1720 %
|
||
|
||
||T1||/||T2|| : 2.3645
|
||
|
||
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 | 31 | | 0.905150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.222497 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.181472 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.121084 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.081377 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.089361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.184204
|
||
|
||
Printed all double excitations greater than 0.077903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0199 %
|
||
|
||
Double Excitation Contribution : 3.9801 %
|
||
|
||
||T1||/||T2|| : 4.9117
|
||
|
||
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 | 15 | | 0.977633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.065625 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046531 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.062493 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.041376 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.067072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.195979
|
||
|
||
Printed all double excitations greater than 0.039901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9193 %
|
||
|
||
Double Excitation Contribution : 8.0807 %
|
||
|
||
||T1||/||T2|| : 3.3727
|
||
|
||
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 | 8 | | -0.937163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.081409 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.070725 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.094860 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.081395 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.099149 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.097022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.191749
|
||
|
||
Printed all double excitations greater than 0.056853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3897641645 10.6060224325
|
||
2 0.6378730914 17.3574097661
|
||
3 0.7382711715 20.0893804982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.899309402942421
|
||
@@ 2 2 -108.651200476124117
|
||
@@ 2 3 -108.550802396004400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8083 % / 2.3751 %
|
||
|
||
||T1||/||T2|| : 5.5147
|
||
|
||
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 | 31 | | 0.971967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.062668 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.061828 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.080727 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.037509 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.044347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.196791
|
||
|
||
|
||
Printed all double excitations greater than 0.035685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3699 % / 0.8109 %
|
||
|
||
||T1||/||T2|| : 9.1480
|
||
|
||
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 | 15 | | 0.979116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.022732 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.026949 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.029150 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.026981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9846 % / 2.3669 %
|
||
|
||
||T1||/||T2|| : 5.3700
|
||
|
||
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 | 8 | | -0.961240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.036910 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038586 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.065349 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.047243 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.049675 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.047218 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | (+) 3476 | 0.036862 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.039331 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048408 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.196620
|
||
|
||
|
||
Printed all double excitations greater than 0.036614
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4667914999 12.7020428502
|
||
2 0.6622700849 18.0212857310
|
||
3 0.7487763669 20.3752414069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.822282067562369
|
||
@@ 3 2 -108.626803482581366
|
||
@@ 3 3 -108.540297200586480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8280 %
|
||
|
||
Double Excitation Contribution : 15.1720 %
|
||
|
||
||T1||/||T2|| : 2.3645
|
||
|
||
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 | 31 | | 0.905150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.181472 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.222497 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.089361 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.081377 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.121084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.184204
|
||
|
||
Printed all double excitations greater than 0.077903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0199 %
|
||
|
||
Double Excitation Contribution : 3.9801 %
|
||
|
||
||T1||/||T2|| : 4.9117
|
||
|
||
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 | 18 | | 0.977633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.065625 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046531 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.041376 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.062493 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.067072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.195979
|
||
|
||
Printed all double excitations greater than 0.039901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9193 %
|
||
|
||
Double Excitation Contribution : 8.0807 %
|
||
|
||
||T1||/||T2|| : 3.3727
|
||
|
||
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 | 8 | | -0.937163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.070725 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.081409 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.081395 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.094860 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.097022 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.191749
|
||
|
||
Printed all double excitations greater than 0.056853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3897641645 10.6060224325
|
||
2 0.6378730914 17.3574097661
|
||
3 0.7382711715 20.0893804982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.899309402942421
|
||
@@ 3 2 -108.651200476124103
|
||
@@ 3 3 -108.550802396004386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8083 % / 2.3751 %
|
||
|
||
||T1||/||T2|| : 5.5147
|
||
|
||
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 | 31 | | 0.971967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.080727 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.062668 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.044347 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.037509 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.061828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.196791
|
||
|
||
|
||
Printed all double excitations greater than 0.035685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3699 % / 0.8109 %
|
||
|
||
||T1||/||T2|| : 9.1480
|
||
|
||
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 | 18 | | 0.979116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.022732 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.029150 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.026981 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.026949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9846 % / 2.3669 %
|
||
|
||
||T1||/||T2|| : 5.3700
|
||
|
||
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 | 8 | | -0.961240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.036910 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038586 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.049675 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.065349 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.039331 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.047218 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.049737 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048408 |
|
||
| 7 6 2 1 | 8 4 1 2 | 14 12 | (+) 5495 | -0.036862 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.047243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.196620
|
||
|
||
|
||
Printed all double excitations greater than 0.036614
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7618768074 20.7317225265
|
||
2 0.7687277605 20.9181464451
|
||
3 1.0473743162 28.5005049299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.527196760091826
|
||
@@ 4 2 -108.520345806936220
|
||
@@ 4 3 -108.241699251275477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4773 %
|
||
|
||
Double Excitation Contribution : 13.5227 %
|
||
|
||
||T1||/||T2|| : 2.5288
|
||
|
||
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 | 14 | | -0.653930 |
|
||
| 3 2 | 1 1 | 7 | | -0.653903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.155915 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.074490 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.133190 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.155921 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.133195 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.074492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.185986
|
||
|
||
Printed all double excitations greater than 0.073547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7679 %
|
||
|
||
Double Excitation Contribution : 12.2321 %
|
||
|
||
||T1||/||T2|| : 2.6787
|
||
|
||
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 | 14 | | -0.658949 |
|
||
| 3 2 | 1 1 | 7 | | 0.658987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.136804 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.136803 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.136794 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.136796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.187369
|
||
|
||
Printed all double excitations greater than 0.069949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6707 %
|
||
|
||
Double Excitation Contribution : 85.3293 %
|
||
|
||
||T1||/||T2|| : 0.4146
|
||
|
||
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 | 14 | | -0.167626 |
|
||
| 2 3 | 2 1 | 15 | | -0.211873 |
|
||
| 3 2 | 1 1 | 7 | | -0.167604 |
|
||
| 3 2 | 2 1 | 8 | | -0.211844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.477624 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.442147 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.477695 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.442218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.076605
|
||
|
||
Printed all double excitations greater than 0.184748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.7567265601 20.5915771695
|
||
2 0.7683345354 20.9074462449
|
||
3 1.0470319599 28.4911889396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.532347007355526
|
||
@@ 4 2 -108.520739032068576
|
||
@@ 4 3 -108.242041607629645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 2.7467 %
|
||
|
||
||T1||/||T2|| : 5.5834
|
||
|
||
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 | 14 | | 0.692380 |
|
||
| 3 2 | 1 1 | 7 | | 0.692548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.068741 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.035331 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.057030 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.068722 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.057016 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.035318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.196867
|
||
|
||
|
||
Printed all double excitations greater than 0.035259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3763 % / 3.4324 %
|
||
|
||
||T1||/||T2|| : 5.0255
|
||
|
||
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 | 14 | | 0.689856 |
|
||
| 3 2 | 1 1 | 7 | | -0.689842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.083761 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.039584 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.059324 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.083762 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.059325 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.039580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.196154
|
||
|
||
|
||
Printed all double excitations greater than 0.039032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.2524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 62.6277 %
|
||
|
||
||T1||/||T2|| : 0.7705
|
||
|
||
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 | 14 | | 0.245040 |
|
||
| 2 3 | 2 1 | 15 | | 0.352300 |
|
||
| 3 2 | 1 1 | 7 | | 0.245088 |
|
||
| 3 2 | 2 1 | 8 | | 0.352370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.420890 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.366800 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.420802 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.366716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.122069
|
||
|
||
|
||
Printed all double excitations greater than 0.158427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2762498912 7.5171419283
|
||
2 0.4034896988 10.9795132187
|
||
3 0.5861087352 15.9488299825
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.012823676248161
|
||
@@ 5 2 -108.885583868684733
|
||
@@ 5 3 -108.702964832276706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2620 %
|
||
|
||
Double Excitation Contribution : 2.7380 %
|
||
|
||
||T1||/||T2|| : 5.9601
|
||
|
||
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 | 29 | | -0.692559 |
|
||
| 7 3 | 1 1 | 37 | | 0.692559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.035050 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.035050 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.040933 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.040933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.197243
|
||
|
||
Printed all double excitations greater than 0.033094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6096 %
|
||
|
||
Double Excitation Contribution : 3.3904 %
|
||
|
||
||T1||/||T2|| : 5.3380
|
||
|
||
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 | 15 | | -0.480867 |
|
||
| 5 1 | 2 2 | 16 | | 0.261324 |
|
||
| 6 2 | 1 1 | 29 | | 0.569060 |
|
||
| 7 3 | 1 1 | 37 | | 0.569060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.050584 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.050584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.196580
|
||
|
||
Printed all double excitations greater than 0.036826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9358 %
|
||
|
||
Double Excitation Contribution : 6.0642 %
|
||
|
||
||T1||/||T2|| : 3.9358
|
||
|
||
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 | 15 | | 0.865627 |
|
||
| 6 2 | 1 1 | 29 | | 0.251500 |
|
||
| 7 3 | 1 1 | 37 | | 0.251500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.075000 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.102221 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.102221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.193841
|
||
|
||
Printed all double excitations greater than 0.049251
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1642204706 4.4686663195
|
||
2 0.2087400200 5.6801048846
|
||
3 0.4649777980 12.6526895108
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.124853096921484
|
||
@@ 5 2 -109.080333547467333
|
||
@@ 5 3 -108.824095769469423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2081 % / 0.3980 %
|
||
|
||
||T1||/||T2|| : 12.8058
|
||
|
||
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 | 29 | | 0.693694 |
|
||
| 7 3 | 1 1 | 37 | | 0.693694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005096 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005096 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004663 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005102 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007547 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005911 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003734 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004663 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005102 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007547 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005911 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003734 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006834 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004426 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.012868 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006776 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004330 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003115 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004088 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003236 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003255 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004113 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004411 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015014 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003115 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003255 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004113 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004411 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003820 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003521 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.011655 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.012868 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011730 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006776 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.005185 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004330 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009866 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004725 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.015014 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006834 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004426 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004088 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003236 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004442 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004442 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005862 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003973 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003973 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003387 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009760 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003198 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003751 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009760 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003751 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003391 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003601 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004224 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006297 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006427 |
|
||
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003503 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006748 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003576 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009999 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008877 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009999 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008200 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003576 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003283 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005862 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009760 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003973 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003387 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003751 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009760 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003198 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003751 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003601 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003391 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003973 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009999 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004224 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006748 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.006297 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006427 |
|
||
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003503 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008200 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003576 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008877 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009999 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003576 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003283 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011655 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011730 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005185 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009866 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004725 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003820 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199393
|
||
|
||
|
||
Printed all double excitations greater than 0.003114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 0.4844 %
|
||
|
||
||T1||/||T2|| : 12.4421
|
||
|
||
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 | 29 | | 0.696651 |
|
||
| 7 3 | 1 1 | 37 | | -0.696651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004767 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004767 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004680 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005463 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007703 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006114 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003798 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004680 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005463 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.007703 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.006114 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003798 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.007075 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004450 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.013047 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013705 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005512 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011777 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005395 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004015 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003372 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004164 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004745 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015396 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004296 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004222 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004164 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004745 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003372 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004296 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004222 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012422 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.013047 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007903 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013705 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004530 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005512 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011777 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005395 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015396 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.007075 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004450 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004015 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004121 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004121 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005767 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003541 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009678 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003306 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003759 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003517 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003743 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004206 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006250 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006663 |
|
||
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003446 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007051 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003939 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003551 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009680 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004765 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003525 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009904 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004005 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003238 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005767 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003541 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009678 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003306 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003759 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003743 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003517 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004005 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.004206 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.007051 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.006250 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.006663 |
|
||
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | -0.003446 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003939 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.003551 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004765 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003525 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009904 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009680 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003238 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005146 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004824 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.003259 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003667 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005091 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.005007 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005146 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004824 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.012422 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.003259 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007903 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004530 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003667 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005091 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.005007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.003205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5048 % / 1.0219 %
|
||
|
||
||T1||/||T2|| : 8.0313
|
||
|
||
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 | 15 | | 0.923737 |
|
||
| 5 1 | 2 2 | 16 | | -0.327413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045275 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045275 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036294 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198467
|
||
|
||
|
||
Printed all double excitations greater than 0.024712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2431787052 6.6172291779
|
||
2 0.5427957454 14.7702235761
|
||
3 0.7667504247 20.8643403986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.045894862318434
|
||
@@ 6 2 -108.746277822062197
|
||
@@ 6 3 -108.522323142821065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2000 %
|
||
|
||
Double Excitation Contribution : 5.8000 %
|
||
|
||
||T1||/||T2|| : 4.0301
|
||
|
||
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 | 9 | | 0.961280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061453 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062335 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.126221 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194113
|
||
|
||
Printed all double excitations greater than 0.048166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3372 %
|
||
|
||
Double Excitation Contribution : 2.6628 %
|
||
|
||
||T1||/||T2|| : 6.0460
|
||
|
||
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 | 17 | | 0.932689 |
|
||
| 5 2 | 2 1 | 18 | | -0.279928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.037913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.197319
|
||
|
||
Printed all double excitations greater than 0.032636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8807 %
|
||
|
||
Double Excitation Contribution : 6.1193 %
|
||
|
||
||T1||/||T2|| : 3.9169
|
||
|
||
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 | 17 | | 0.261597 |
|
||
| 5 2 | 2 1 | 18 | | 0.927963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.093218 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.068693 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.106109 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.067950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193784
|
||
|
||
Printed all double excitations greater than 0.049474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2060227993 5.6061655469
|
||
2 0.4950074486 13.4698378705
|
||
3 0.7519008526 20.4602629881
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.083050768212587
|
||
@@ 6 2 -108.794066118888125
|
||
@@ 6 3 -108.537172714874444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4897 % / 1.0803 %
|
||
|
||
||T1||/||T2|| : 7.9180
|
||
|
||
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 | 9 | | 0.981099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026105 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040072 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051291 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1667 % / 0.5333 %
|
||
|
||
||T1||/||T2|| : 11.9107
|
||
|
||
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 | 17 | | 0.919340 |
|
||
| 5 2 | 2 1 | 18 | | -0.321580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004079 |
|
||
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007441 |
|
||
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008267 |
|
||
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004526 |
|
||
| 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004113 |
|
||
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008267 |
|
||
| 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004085 |
|
||
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 |
|
||
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.003820 |
|
||
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.004500 |
|
||
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.006541 |
|
||
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006168 |
|
||
| 5 2 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.003381 |
|
||
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.004096 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005015 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012967 |
|
||
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003891 |
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005870 |
|
||
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.005852 |
|
||
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.003997 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011069 |
|
||
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.008227 |
|
||
| 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004825 |
|
||
| 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003700 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016670 |
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004262 |
|
||
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004633 |
|
||
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.004441 |
|
||
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.003904 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.004431 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004979 |
|
||
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004309 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.005405 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.007045 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.010524 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.012118 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.008357 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.007952 |
|
||
| 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004570 |
|
||
| 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.006269 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.003971 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004045 |
|
||
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.003735 |
|
||
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007056 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.009178 |
|
||
| 6 1 2 2 | 8 12 1 1 | 36 26 | (+) 1461 | 0.003368 |
|
||
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004630 |
|
||
| 7 1 3 2 | 2 6 1 1 | 38 20 | (-) 1121 | 0.003354 |
|
||
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.003936 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.004453 |
|
||
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006169 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.004419 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.005868 |
|
||
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.010780 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.009279 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.003894 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.003447 |
|
||
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | 0.004284 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.009576 |
|
||
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004103 |
|
||
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.003532 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.004594 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | 0.003887 |
|
||
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.004339 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.007608 |
|
||
| 6 1 1 1 | 4 10 2 2 | 12 23 | (-) 3058 | 0.003809 |
|
||
| 6 1 1 1 | 2 11 1 2 | 2 24 | (-) 3088 | -0.003488 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.004162 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.005009 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.006568 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009363 |
|
||
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.004395 |
|
||
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | -0.008431 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (+) 3129 | -0.003487 |
|
||
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | 0.003505 |
|
||
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | 0.008251 |
|
||
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | 0.008765 |
|
||
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.004142 |
|
||
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004397 |
|
||
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.003903 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004058 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.004946 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003744 |
|
||
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003398 |
|
||
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005043 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | 0.006219 |
|
||
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003550 |
|
||
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003854 |
|
||
| 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003835 |
|
||
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006912 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | 0.005618 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | -0.008266 |
|
||
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.004548 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011324 |
|
||
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009822 |
|
||
| 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.004323 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.004421 |
|
||
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004637 |
|
||
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.006791 |
|
||
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | 0.006408 |
|
||
| 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003882 |
|
||
| 6 2 1 2 | 1 4 1 1 | 1 30 | (-) 3327 | 0.003443 |
|
||
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003869 |
|
||
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.003663 |
|
||
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.005276 |
|
||
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.003768 |
|
||
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005276 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.003634 |
|
||
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004296 |
|
||
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.004045 |
|
||
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.003417 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.004060 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.004861 |
|
||
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | 0.006847 |
|
||
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007987 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.004946 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003744 |
|
||
| 3 2 5 3 | 6 1 1 1 | 39 14 | (+) 4885 | 0.003515 |
|
||
| 8 3 1 1 | 1 3 2 2 | 4 10 | (-) 5475 | 0.003560 |
|
||
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003685 |
|
||
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005609 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.011760 |
|
||
| 7 3 2 1 | 4 4 1 2 | 10 11 | (+) 5506 | 0.003528 |
|
||
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004238 |
|
||
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004723 |
|
||
| 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.003826 |
|
||
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.004530 |
|
||
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.007209 |
|
||
| 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003785 |
|
||
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.007818 |
|
||
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005835 |
|
||
| 4 3 5 1 | 3 4 1 2 | 25 11 | (-) 5521 | 0.003348 |
|
||
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004035 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.004231 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004268 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004309 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003900 |
|
||
| 4 1 5 3 | 1 8 1 1 | 23 25 | (+) 5869 | 0.003368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5744 % / 1.7927 %
|
||
|
||
||T1||/||T2|| : 6.4224
|
||
|
||
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 | 17 | | 0.320936 |
|
||
| 5 2 | 2 1 | 18 | | 0.693081 |
|
||
| 6 1 | 1 1 | 1 | | 0.581476 |
|
||
| 6 1 | 2 2 | 10 | | 0.202653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.032073 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.036879 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057198 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.032414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.197619
|
||
|
||
|
||
Printed all double excitations greater than 0.030770
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2431787052 6.6172291779
|
||
2 0.5427957454 14.7702235761
|
||
3 0.7667504247 20.8643403986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.045894862318434
|
||
@@ 7 2 -108.746277822062197
|
||
@@ 7 3 -108.522323142821065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2000 %
|
||
|
||
Double Excitation Contribution : 5.8000 %
|
||
|
||
||T1||/||T2|| : 4.0301
|
||
|
||
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 | 9 | | 0.961280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061453 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062335 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104564 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.126221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194113
|
||
|
||
Printed all double excitations greater than 0.048166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3372 %
|
||
|
||
Double Excitation Contribution : 2.6628 %
|
||
|
||
||T1||/||T2|| : 6.0460
|
||
|
||
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 | 20 | | 0.932689 |
|
||
| 5 3 | 2 1 | 21 | | -0.279928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.037913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.197319
|
||
|
||
Printed all double excitations greater than 0.032636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8807 %
|
||
|
||
Double Excitation Contribution : 6.1193 %
|
||
|
||
||T1||/||T2|| : 3.9169
|
||
|
||
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 | 20 | | 0.261597 |
|
||
| 5 3 | 2 1 | 21 | | 0.927963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.106109 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.067950 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.093218 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.068693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193784
|
||
|
||
Printed all double excitations greater than 0.049474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2060227993 5.6061655469
|
||
2 0.4950074486 13.4698378705
|
||
3 0.7519008526 20.4602629881
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.083050768212587
|
||
@@ 7 2 -108.794066118888125
|
||
@@ 7 3 -108.537172714874458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4897 % / 1.0803 %
|
||
|
||
||T1||/||T2|| : 7.9180
|
||
|
||
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 | 9 | | 0.981099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026105 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040003 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051291 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1667 % / 0.5333 %
|
||
|
||
||T1||/||T2|| : 11.9107
|
||
|
||
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 | 20 | | 0.919340 |
|
||
| 5 3 | 2 1 | 21 | | -0.321580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004079 |
|
||
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007441 |
|
||
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008267 |
|
||
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008267 |
|
||
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004526 |
|
||
| 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.004113 |
|
||
| 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004085 |
|
||
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 |
|
||
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.003820 |
|
||
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.004500 |
|
||
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.006541 |
|
||
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006168 |
|
||
| 5 3 1 1 | 11 4 2 2 | 25 11 | (-) 595 | 0.003381 |
|
||
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.004096 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005015 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012967 |
|
||
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003891 |
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005870 |
|
||
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.005852 |
|
||
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.003997 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011069 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.007045 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.012118 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.007952 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.006269 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.004231 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.009178 |
|
||
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004630 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.004453 |
|
||
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006169 |
|
||
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004309 |
|
||
| 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003700 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.004419 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.005868 |
|
||
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.010780 |
|
||
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.008227 |
|
||
| 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004825 |
|
||
| 5 1 1 3 | 3 9 1 1 | 3 26 | (-) 1428 | 0.003354 |
|
||
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.003936 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.009279 |
|
||
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.004441 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016670 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004262 |
|
||
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004633 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (+) 1459 | -0.003368 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.003904 |
|
||
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.003447 |
|
||
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | 0.004284 |
|
||
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004045 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004979 |
|
||
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.003735 |
|
||
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007056 |
|
||
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.004045 |
|
||
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.003417 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.004946 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003744 |
|
||
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.004861 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.009576 |
|
||
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004103 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011324 |
|
||
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.003903 |
|
||
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005276 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004058 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.004946 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003744 |
|
||
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003398 |
|
||
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.004142 |
|
||
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004397 |
|
||
| 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.004323 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.004421 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.003532 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.004594 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | 0.003887 |
|
||
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.004339 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.004060 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004637 |
|
||
| 7 2 1 2 | 4 2 1 1 | 4 28 | (-) 4170 | -0.003488 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.004162 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.005009 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.006568 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009363 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.006791 |
|
||
| 7 2 1 2 | 5 3 1 1 | 5 29 | (+) 4211 | -0.003487 |
|
||
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | 0.003505 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | -0.006847 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | 0.008251 |
|
||
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | 0.006408 |
|
||
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | 0.008765 |
|
||
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.004395 |
|
||
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | -0.008431 |
|
||
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003854 |
|
||
| 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003882 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.007608 |
|
||
| 5 2 3 2 | 2 1 1 1 | 21 27 | (-) 4147 | 0.003809 |
|
||
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005043 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | 0.006219 |
|
||
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003550 |
|
||
| 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003835 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007987 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009822 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | 0.005618 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | -0.008266 |
|
||
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.004548 |
|
||
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.005276 |
|
||
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.003768 |
|
||
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006912 |
|
||
| 7 3 1 3 | 3 1 1 1 | 3 34 | (+) 4409 | -0.003515 |
|
||
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003869 |
|
||
| 7 3 1 3 | 2 1 2 1 | 10 34 | (-) 4416 | 0.003443 |
|
||
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.003663 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.003634 |
|
||
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004296 |
|
||
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003900 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004268 |
|
||
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.010524 |
|
||
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.008357 |
|
||
| 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004570 |
|
||
| 8 1 1 2 | 1 10 2 1 | 4 24 | (-) 5825 | 0.003348 |
|
||
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.007818 |
|
||
| 7 1 2 2 | 2 8 1 1 | 8 22 | (-) 5779 | 0.003560 |
|
||
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003685 |
|
||
| 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003785 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.011760 |
|
||
| 7 1 2 2 | 8 9 1 1 | 14 23 | (+) 5810 | 0.003528 |
|
||
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004238 |
|
||
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.003894 |
|
||
| 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.003826 |
|
||
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.007209 |
|
||
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005609 |
|
||
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.004431 |
|
||
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004723 |
|
||
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.003971 |
|
||
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.004530 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004309 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005835 |
|
||
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.005405 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (+) 5871 | 0.003368 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5744 % / 1.7927 %
|
||
|
||
||T1||/||T2|| : 6.4224
|
||
|
||
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 | 20 | | 0.320936 |
|
||
| 5 3 | 2 1 | 21 | | 0.693081 |
|
||
| 7 1 | 1 1 | 1 | | 0.581476 |
|
||
| 7 1 | 2 2 | 10 | | 0.202653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057198 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.032414 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.036879 |
|
||
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.032073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.197619
|
||
|
||
|
||
Printed all double excitations greater than 0.030770
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2493229906 6.7844236888
|
||
2 0.2762499984 7.5171448446
|
||
3 0.8918551240 24.2686124381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.039750576910407
|
||
@@ 8 2 -109.012823569077128
|
||
@@ 8 3 -108.397218443507185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7322 %
|
||
|
||
Double Excitation Contribution : 2.2678 %
|
||
|
||
||T1||/||T2|| : 6.5648
|
||
|
||
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 | 15 | | -0.693028 |
|
||
| 7 2 | 1 1 | 7 | | 0.693034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.030470 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.030471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.197719
|
||
|
||
Printed all double excitations greater than 0.030118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2620 %
|
||
|
||
Double Excitation Contribution : 2.7380 %
|
||
|
||
||T1||/||T2|| : 5.9601
|
||
|
||
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 | 15 | | 0.692562 |
|
||
| 7 2 | 1 1 | 7 | | 0.692557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040931 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197243
|
||
|
||
Printed all double excitations greater than 0.033094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1335 %
|
||
|
||
Double Excitation Contribution : 6.8665 %
|
||
|
||
||T1||/||T2|| : 3.6829
|
||
|
||
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 | 16 | | 0.676786 |
|
||
| 7 2 | 2 1 | 8 | | 0.676767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.077855 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.091684 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.091679 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.077859 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.057277 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.057282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.193011
|
||
|
||
Printed all double excitations greater than 0.052408
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2087395155 5.6800911553
|
||
2 0.2465650736 6.7093769497
|
||
3 0.8857567769 24.1026679736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.080334052008226
|
||
@@ 8 2 -109.042508493911825
|
||
@@ 8 3 -108.403316790551045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 0.4844 %
|
||
|
||
||T1||/||T2|| : 12.4420
|
||
|
||
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 | 15 | | 0.696650 |
|
||
| 7 2 | 1 1 | 7 | | 0.696652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004767 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004767 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004680 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005463 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004680 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005463 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007703 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006114 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003799 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007703 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006114 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003799 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.012974 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009602 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004773 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.015469 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.011178 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.005189 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004957 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006621 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003334 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006621 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003334 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004957 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.012422 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.015469 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007903 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.011178 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004530 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.005190 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.012974 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009602 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004773 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.004121 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.004121 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005767 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009678 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003759 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003306 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003517 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003743 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003541 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.004206 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.006251 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006663 |
|
||
| 6 4 1 2 | 8 3 2 1 | 16 17 | (+) 1967 | 0.003447 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.007051 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004764 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003525 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009903 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009680 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004006 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005090 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003939 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003551 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003238 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005767 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003541 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003306 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009678 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003759 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003743 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003517 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.004207 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.007051 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.006251 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006663 |
|
||
| 7 1 1 2 | 2 6 2 1 | 10 20 | (+) 3601 | 0.003447 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004764 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003939 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003525 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009903 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004005 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005090 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009680 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003551 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003238 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005146 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004824 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003428 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005010 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003667 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006967 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.005006 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004163 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004745 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004015 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005146 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004823 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.012422 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007903 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004530 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003667 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003428 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.005006 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004163 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004745 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004015 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006967 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.003205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1905 % / 0.6545 %
|
||
|
||
||T1||/||T2|| : 10.8326
|
||
|
||
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 | 15 | | 0.697963 |
|
||
| 7 2 | 1 1 | 7 | | -0.697948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.020348 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.020348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199153
|
||
|
||
|
||
Printed all double excitations greater than 0.018385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3509 % / 1.4400 %
|
||
|
||
||T1||/||T2|| : 7.4054
|
||
|
||
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 | 16 | | 0.692269 |
|
||
| 7 2 | 2 1 | 8 | | 0.692262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.033706 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.040589 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.040591 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.033704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
|
||
Printed all double excitations greater than 0.026764
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2890735674813953
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1495224338273573
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1983089246487566
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2032381130928087
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2075571560322942
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2086057735327671
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2088220769464471
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2088896863802177
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2089054929414118
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2089043808102389
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2089050979907370
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2089044452440021
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2089047359130802
|
||
Iter. 13: Coupled cluster CCSD energy : -109.2089046135228187
|
||
Iter. 14: Coupled cluster CCSD energy : -109.2089046473659124
|
||
Iter. 15: Coupled cluster CCSD energy : -109.2089046560608523
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.208904656061
|
||
Final 2-norm of the CC vector function: 7.42881592D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7627433407
|
||
|
||
Total RSTAR energy: -109.2890735675
|
||
|
||
Total CCSD energy: -109.2089046561
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.3866141635 10.5203065437
|
||
2 0.4479649648 12.1897467686
|
||
3 0.5268622837 14.3366520285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.822290492573558
|
||
@@ 1 2 -108.760939691303292
|
||
@@ 1 3 -108.682042372324801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0875 %
|
||
|
||
Double Excitation Contribution : 98.9125 %
|
||
|
||
||T1||/||T2|| : 0.1049
|
||
|
||
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 | 27 | | 0.062718 |
|
||
| 2 2 | 2 1 | 28 | | -0.024790 |
|
||
| 3 3 | 1 1 | 34 | | 0.062719 |
|
||
| 3 3 | 2 1 | 35 | | -0.024788 |
|
||
| 5 5 | 1 1 | 41 | | -0.032683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.385271 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.385272 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.764191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.020857
|
||
|
||
Printed all double excitations greater than 0.198910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0263 %
|
||
|
||
Double Excitation Contribution : 99.9737 %
|
||
|
||
||T1||/||T2|| : 0.0162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011470 |
|
||
| 3 3 | 5 1 | 38 | | 0.011470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281572 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.563150 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281576 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281575 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.563151 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.003244
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1706 %
|
||
|
||
Double Excitation Contribution : 96.8294 %
|
||
|
||
||T1||/||T2|| : 0.1810
|
||
|
||
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 | 27 | | -0.118581 |
|
||
| 2 2 | 2 1 | 28 | | 0.039454 |
|
||
| 3 3 | 1 1 | 34 | | 0.118581 |
|
||
| 3 3 | 2 1 | 35 | | -0.039454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.253033 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.253034 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.619256 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.619257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.035612
|
||
|
||
Printed all double excitations greater than 0.196804
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.5787417233 15.7483633915
|
||
2 0.6126700351 16.6715997180
|
||
3 0.6529888673 17.7687309522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.630162932744511
|
||
@@ 1 2 -108.596234621000733
|
||
@@ 1 3 -108.555915788787971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.2880 %
|
||
|
||
Double Excitation Contribution (+/-): 71.5071 % / 10.2049 %
|
||
|
||
||T1||/||T2|| : 0.4731
|
||
|
||
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 | 27 | | 0.257691 |
|
||
| 3 3 | 1 1 | 34 | | 0.257691 |
|
||
| 5 5 | 1 1 | 41 | | 0.177240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.802622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8991
|
||
|
||
|
||
Printed all single excitations greater than 0.085529
|
||
|
||
|
||
Printed all double excitations greater than 0.180789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3406 % / 1.3854 %
|
||
|
||
||T1||/||T2|| : 7.5456
|
||
|
||
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 | 14 | | 0.961392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041082 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198266
|
||
|
||
|
||
Printed all double excitations greater than 0.026276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9062 % / 9.2201 %
|
||
|
||
||T1||/||T2|| : 2.9791
|
||
|
||
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 | 41 | | 0.872001 |
|
||
| 5 5 | 2 1 | 42 | | -0.278650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.065033 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.065033 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.067734 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.171291 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.171291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.189603
|
||
|
||
|
||
Printed all double excitations greater than 0.063644
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4223023887 11.4914325522
|
||
2 0.5476333947 14.9018627088
|
||
3 0.5818338615 15.8325047522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.786602267343468
|
||
@@ 2 2 -108.661271261384002
|
||
@@ 2 3 -108.627070794540600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.1001 %
|
||
|
||
Double Excitation Contribution : 46.8999 %
|
||
|
||
||T1||/||T2|| : 1.0640
|
||
|
||
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 | 31 | | 0.715541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.514655 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.179522 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.338563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.145740
|
||
|
||
Printed all double excitations greater than 0.136967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.6587 %
|
||
|
||
Double Excitation Contribution : 63.3413 %
|
||
|
||
||T1||/||T2|| : 0.7608
|
||
|
||
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 | 31 | | 0.597152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.275465 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.368643 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.573810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
Printed all single excitations greater than 0.121093
|
||
|
||
Printed all double excitations greater than 0.159174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4749 %
|
||
|
||
Double Excitation Contribution : 86.5251 %
|
||
|
||
||T1||/||T2|| : 0.3946
|
||
|
||
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 | 15 | | -0.153967 |
|
||
| 2 1 | 1 2 | 8 | | -0.085457 |
|
||
| 6 5 | 1 1 | 31 | | 0.316848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.482645 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.193981 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.725959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.073416
|
||
|
||
Printed all double excitations greater than 0.186038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3771805755 10.2636055552
|
||
2 0.4459883843 12.1359612783
|
||
3 0.5072211008 13.8021882543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.831724080606676
|
||
@@ 2 2 -108.762916271763018
|
||
@@ 2 3 -108.701683555222900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 4.3216 %
|
||
|
||
||T1||/||T2|| : 4.6355
|
||
|
||
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 | 31 | | 0.964198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047630 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.125913 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.046810 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.097195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.195503
|
||
|
||
|
||
Printed all double excitations greater than 0.042175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3146 % / 84.3488 %
|
||
|
||
||T1||/||T2|| : 0.1858
|
||
|
||
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 | 15 | | -0.047383 |
|
||
| 2 1 | 1 2 | 8 | | 0.144124 |
|
||
| 2 1 | 2 2 | 9 | | -0.047358 |
|
||
| 6 5 | 1 1 | 31 | | 0.071375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.609239 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.339023 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.643576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.036533
|
||
|
||
|
||
Printed all double excitations greater than 0.196635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2586 %
|
||
|
||
Double Excitation Contribution (+/-): 37.4839 % / 47.2574 %
|
||
|
||
||T1||/||T2|| : 0.4243
|
||
|
||
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 | 31 | | 0.380534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.596905 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.516369 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.411006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.078125
|
||
|
||
|
||
Printed all double excitations greater than 0.184110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4223023887 11.4914325522
|
||
2 0.5476333947 14.9018627088
|
||
3 0.5818338615 15.8325047522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.786602267343468
|
||
@@ 3 2 -108.661271261384002
|
||
@@ 3 3 -108.627070794540600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.1001 %
|
||
|
||
Double Excitation Contribution : 46.8999 %
|
||
|
||
||T1||/||T2|| : 1.0640
|
||
|
||
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 | 31 | | 0.715541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.179522 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.514655 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.338563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.145740
|
||
|
||
Printed all double excitations greater than 0.136967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.6587 %
|
||
|
||
Double Excitation Contribution : 63.3413 %
|
||
|
||
||T1||/||T2|| : 0.7608
|
||
|
||
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 | 31 | | 0.597152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.275465 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.573810 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.368643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
Printed all single excitations greater than 0.121093
|
||
|
||
Printed all double excitations greater than 0.159174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4749 %
|
||
|
||
Double Excitation Contribution : 86.5251 %
|
||
|
||
||T1||/||T2|| : 0.3946
|
||
|
||
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 | 18 | | -0.153967 |
|
||
| 3 1 | 1 2 | 8 | | -0.085457 |
|
||
| 7 5 | 1 1 | 31 | | 0.316848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.193981 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482645 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.725959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.073416
|
||
|
||
Printed all double excitations greater than 0.186038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3771805755 10.2636055552
|
||
2 0.4459883843 12.1359612783
|
||
3 0.5072211008 13.8021882543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.831724080606676
|
||
@@ 3 2 -108.762916271763018
|
||
@@ 3 3 -108.701683555222900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 4.3216 %
|
||
|
||
||T1||/||T2|| : 4.6355
|
||
|
||
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 | 31 | | 0.964198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.125913 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047630 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.046810 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.097195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.195503
|
||
|
||
|
||
Printed all double excitations greater than 0.042175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3146 % / 84.3488 %
|
||
|
||
||T1||/||T2|| : 0.1858
|
||
|
||
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 | 18 | | -0.047383 |
|
||
| 3 1 | 1 2 | 8 | | 0.144124 |
|
||
| 3 1 | 2 2 | 9 | | -0.047358 |
|
||
| 7 5 | 1 1 | 31 | | 0.071375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.609239 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.339023 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.643576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.036533
|
||
|
||
|
||
Printed all double excitations greater than 0.196635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2586 %
|
||
|
||
Double Excitation Contribution (+/-): 37.4839 % / 47.2574 %
|
||
|
||
||T1||/||T2|| : 0.4243
|
||
|
||
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 | 31 | | 0.380534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.516369 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.596905 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.411006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.078125
|
||
|
||
|
||
Printed all double excitations greater than 0.184110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.5268622847 14.3366520550
|
||
2 0.5306906145 14.4408262068
|
||
3 0.5721060906 15.5677986409
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.682042371350320
|
||
@@ 4 2 -108.678214041597116
|
||
@@ 4 3 -108.636798565435640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6653 %
|
||
|
||
Double Excitation Contribution : 98.3347 %
|
||
|
||
||T1||/||T2|| : 0.1301
|
||
|
||
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 | 14 | | 0.085938 |
|
||
| 2 3 | 2 1 | 15 | | -0.028593 |
|
||
| 3 2 | 1 1 | 7 | | 0.085938 |
|
||
| 3 2 | 2 1 | 8 | | -0.028593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.632104 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.265342 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.632172 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.265410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.025809
|
||
|
||
Printed all double excitations greater than 0.198328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1807 %
|
||
|
||
Double Excitation Contribution : 94.8193 %
|
||
|
||
||T1||/||T2|| : 0.2337
|
||
|
||
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 | 14 | | 0.151159 |
|
||
| 2 3 | 2 1 | 15 | | -0.050979 |
|
||
| 3 2 | 1 1 | 7 | | 0.151159 |
|
||
| 3 2 | 2 1 | 8 | | -0.050979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.231760 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.605770 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.231714 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.605816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
Printed all single excitations greater than 0.045522
|
||
|
||
Printed all double excitations greater than 0.194750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.2946 %
|
||
|
||
Double Excitation Contribution : 92.7054 %
|
||
|
||
||T1||/||T2|| : 0.2805
|
||
|
||
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 | 14 | | 0.182154 |
|
||
| 3 2 | 1 1 | 7 | | -0.182154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.461998 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.461993 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.461998 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.461993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.054017
|
||
|
||
Printed all double excitations greater than 0.192567
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.3848820760 10.4731740447
|
||
2 0.4440828174 12.0841081647
|
||
3 0.5480063692 14.9120118607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.824022580093896
|
||
@@ 4 2 -108.764821838684895
|
||
@@ 4 3 -108.660898286903105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0726 % / 99.6297 %
|
||
|
||
||T1||/||T2|| : 0.0546
|
||
|
||
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 | 14 | | -0.035461 |
|
||
| 3 2 | 1 1 | 7 | | -0.035461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492188 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.482281 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492188 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.482281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.010912
|
||
|
||
|
||
Printed all double excitations greater than 0.199702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 98.6503 %
|
||
|
||
||T1||/||T2|| : 0.1091
|
||
|
||
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 | 14 | | 0.072984 |
|
||
| 3 2 | 1 1 | 7 | | -0.072984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.500245 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470532 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.500245 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.021691
|
||
|
||
|
||
Printed all double excitations greater than 0.198820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8534 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8659 % / 80.2807 %
|
||
|
||
||T1||/||T2|| : 0.4177
|
||
|
||
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 | 14 | | -0.255723 |
|
||
| 2 3 | 2 1 | 15 | | 0.088589 |
|
||
| 3 2 | 1 1 | 7 | | 0.255723 |
|
||
| 3 2 | 2 1 | 8 | | -0.088589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.386361 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.369763 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.395393 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.369763 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.395393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.077080
|
||
|
||
|
||
Printed all double excitations greater than 0.184550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.2273249111 6.1858254963
|
||
2 0.3857417584 10.4965671931
|
||
3 0.6090383306 16.5727760135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.981579744964762
|
||
@@ 5 2 -108.823162897680604
|
||
@@ 5 3 -108.599866325426277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6670 %
|
||
|
||
Double Excitation Contribution : 4.3330 %
|
||
|
||
||T1||/||T2|| : 4.6988
|
||
|
||
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 | 29 | | -0.685959 |
|
||
| 7 3 | 1 1 | 37 | | 0.685959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.048351 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060033 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.060033 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.048351 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.045845 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.055777 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.045845 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.055777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195619
|
||
|
||
Printed all double excitations greater than 0.041632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9581 %
|
||
|
||
Double Excitation Contribution : 4.0419 %
|
||
|
||
||T1||/||T2|| : 4.8725
|
||
|
||
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 | 15 | | -0.512902 |
|
||
| 5 1 | 2 2 | 16 | | 0.291906 |
|
||
| 6 2 | 1 1 | 29 | | 0.542698 |
|
||
| 7 3 | 1 1 | 37 | | 0.542698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.041042 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.041042 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.050493 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.050493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
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 : 16.5728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7018 %
|
||
|
||
Double Excitation Contribution : 6.2982 %
|
||
|
||
||T1||/||T2|| : 3.8571
|
||
|
||
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 | 15 | | 0.818540 |
|
||
| 6 2 | 1 1 | 29 | | 0.281596 |
|
||
| 7 3 | 1 1 | 37 | | 0.281596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.066515 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.077799 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.077799 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055072 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056641 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055072 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.193599
|
||
|
||
Printed all double excitations greater than 0.050192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.0988347214 2.6894295775
|
||
2 0.1573967332 4.2829829793
|
||
3 0.4433998638 12.0655240537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.110069934652785
|
||
@@ 5 2 -109.051507922904051
|
||
@@ 5 3 -108.765504792217499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 0.4189 %
|
||
|
||
||T1||/||T2|| : 13.0333
|
||
|
||
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 | 29 | | 0.693356 |
|
||
| 7 3 | 1 1 | 37 | | 0.693356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005397 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005397 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003598 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004690 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006914 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005573 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003332 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003598 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004690 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006914 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005573 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003332 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005789 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003427 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003387 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004681 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003774 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003141 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003783 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004353 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004786 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008080 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003141 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003387 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003783 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004353 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004786 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003455 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003078 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009028 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005789 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009974 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003946 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008951 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004013 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008080 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004681 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003774 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003427 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004258 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004258 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003222 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003259 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007020 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003724 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005422 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003209 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005422 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004278 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011501 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003700 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003790 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004023 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011501 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004023 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003554 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004283 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003215 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003693 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003427 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003997 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004891 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005679 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003268 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005880 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003941 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011957 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003293 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013522 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003991 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011957 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003268 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007986 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003941 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004095 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004155 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003222 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003259 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007020 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011501 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003427 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003997 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005422 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003209 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004278 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004023 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003724 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011501 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003700 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003790 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004023 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004283 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003215 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003554 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003693 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005422 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003268 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011957 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005880 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004891 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005679 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003268 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007986 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003941 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013522 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011957 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003293 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003941 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003991 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004095 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004155 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009028 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009974 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003946 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008951 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004013 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003455 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 0.5798 %
|
||
|
||
||T1||/||T2|| : 12.1637
|
||
|
||
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 | 29 | | 0.696250 |
|
||
| 7 3 | 1 1 | 37 | | -0.696250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.016904 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.016904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199328
|
||
|
||
|
||
Printed all double excitations greater than 0.016387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 1.1530 %
|
||
|
||
||T1||/||T2|| : 8.4744
|
||
|
||
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 | 15 | | 0.905423 |
|
||
| 5 1 | 2 2 | 16 | | -0.369178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.036625 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.036625 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.024358 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.024358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198622
|
||
|
||
|
||
Printed all double excitations greater than 0.023438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2247968693 6.1170339805
|
||
2 0.4954445274 13.4817313888
|
||
3 0.6714741868 18.2717420829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.984107786732508
|
||
@@ 6 2 -108.713460128697861
|
||
@@ 6 3 -108.537430469305875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3722 %
|
||
|
||
Double Excitation Contribution : 5.6278 %
|
||
|
||
||T1||/||T2|| : 4.0950
|
||
|
||
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 | 9 | | 0.962196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049933 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053522 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.131320 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.078183 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194291
|
||
|
||
Printed all double excitations greater than 0.047446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5791 %
|
||
|
||
Double Excitation Contribution : 4.4209 %
|
||
|
||
||T1||/||T2|| : 4.6497
|
||
|
||
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 | 17 | | 0.911564 |
|
||
| 5 2 | 2 1 | 18 | | -0.305664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078681 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.195529
|
||
|
||
Printed all double excitations greater than 0.042052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.8826 %
|
||
|
||
Double Excitation Contribution : 49.1174 %
|
||
|
||
||T1||/||T2|| : 1.0178
|
||
|
||
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 | | -0.673165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.510777 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181638 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.358199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.142664
|
||
|
||
Printed all double excitations greater than 0.140168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1808067665 4.9200023906
|
||
2 0.4467019985 12.1553797086
|
||
3 0.6682491282 18.1839837761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.028097889575832
|
||
@@ 6 2 -108.762202657559385
|
||
@@ 6 3 -108.540655527837302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2054 % / 1.0558 %
|
||
|
||
||T1||/||T2|| : 8.8481
|
||
|
||
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 | 9 | | 0.981960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023867 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031024 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.046579 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024066 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.022590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1292 % / 0.8379 %
|
||
|
||
||T1||/||T2|| : 10.1193
|
||
|
||
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 | 17 | | 0.908599 |
|
||
| 5 2 | 2 1 | 18 | | -0.347240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.029843 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.0756 %
|
||
|
||
Double Excitation Contribution (+/-): 3.2351 % / 32.6893 %
|
||
|
||
||T1||/||T2|| : 1.3355
|
||
|
||
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 | | 0.767784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.280317 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.167939 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.437910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.160094
|
||
|
||
|
||
Printed all double excitations greater than 0.119874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2247968693 6.1170339805
|
||
2 0.4954445274 13.4817313888
|
||
3 0.6714741868 18.2717420829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.984107786732508
|
||
@@ 7 2 -108.713460128697847
|
||
@@ 7 3 -108.537430469305875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3722 %
|
||
|
||
Double Excitation Contribution : 5.6278 %
|
||
|
||
||T1||/||T2|| : 4.0950
|
||
|
||
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 | 9 | | 0.962196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049933 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053522 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.078183 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.131320 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194291
|
||
|
||
Printed all double excitations greater than 0.047446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5791 %
|
||
|
||
Double Excitation Contribution : 4.4209 %
|
||
|
||
||T1||/||T2|| : 4.6497
|
||
|
||
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 | 20 | | 0.911564 |
|
||
| 5 3 | 2 1 | 21 | | -0.305664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078681 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.049871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.195529
|
||
|
||
Printed all double excitations greater than 0.042052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.8826 %
|
||
|
||
Double Excitation Contribution : 49.1174 %
|
||
|
||
||T1||/||T2|| : 1.0178
|
||
|
||
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 | | -0.673165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181638 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.510777 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.358199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.142664
|
||
|
||
Printed all double excitations greater than 0.140168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1808067665 4.9200023906
|
||
2 0.4467019985 12.1553797086
|
||
3 0.6682491282 18.1839837761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.028097889575832
|
||
@@ 7 2 -108.762202657559385
|
||
@@ 7 3 -108.540655527837302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2054 % / 1.0558 %
|
||
|
||
||T1||/||T2|| : 8.8481
|
||
|
||
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 | 9 | | 0.981960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023867 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.022590 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.046579 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024066 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1292 % / 0.8379 %
|
||
|
||
||T1||/||T2|| : 10.1193
|
||
|
||
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 | 20 | | 0.908599 |
|
||
| 5 3 | 2 1 | 21 | | -0.347240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.029843 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.024538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.0756 %
|
||
|
||
Double Excitation Contribution (+/-): 3.2351 % / 32.6893 %
|
||
|
||
||T1||/||T2|| : 1.3355
|
||
|
||
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 | | 0.767784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.167939 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.280317 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.437910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.160094
|
||
|
||
|
||
Printed all double excitations greater than 0.119874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.2058836285 5.6023785176
|
||
2 0.2273249656 6.1858269800
|
||
3 0.8459553046 23.0196148168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.003021027561886
|
||
@@ 8 2 -108.981579690440398
|
||
@@ 8 3 -108.362949351502280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0324 %
|
||
|
||
Double Excitation Contribution : 2.9676 %
|
||
|
||
||T1||/||T2|| : 5.7181
|
||
|
||
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 | 15 | | -0.690018 |
|
||
| 7 2 | 1 1 | 7 | | 0.690018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009805 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009805 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008997 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008997 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.013291 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010522 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.013291 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010522 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012598 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.033094 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018798 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.008446 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009216 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.027543 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024102 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009667 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009216 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014071 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.015150 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013305 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013305 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.015150 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012598 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.027543 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024102 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009667 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009216 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.033094 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018798 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.008446 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009216 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014071 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007458 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007458 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013486 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023076 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010313 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007969 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008011 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023076 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008011 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007184 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007257 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010313 |
|
||
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.007406 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011403 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011403 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007116 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007116 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024196 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007953 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024196 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007953 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007861 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008690 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013486 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010313 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010313 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007969 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023076 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008011 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023076 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008011 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007184 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007257 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.007406 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011403 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007116 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011403 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007116 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024196 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024196 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007953 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007953 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007861 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008690 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012598 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.015948 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.021430 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.007149 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009216 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016884 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.021499 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.016126 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009216 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018729 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014071 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007288 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009962 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009114 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007101 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012598 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.021499 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.016126 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009216 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.015948 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.021430 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.007149 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009216 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014071 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007288 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009962 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009114 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007101 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018729 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.197010
|
||
|
||
Printed all double excitations greater than 0.006891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6671 %
|
||
|
||
Double Excitation Contribution : 4.3329 %
|
||
|
||
||T1||/||T2|| : 4.6988
|
||
|
||
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 | 15 | | 0.685959 |
|
||
| 7 2 | 1 1 | 7 | | 0.685959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.045846 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.055776 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.045846 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.055776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195619
|
||
|
||
Printed all double excitations greater than 0.041631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5527 %
|
||
|
||
Double Excitation Contribution : 17.4473 %
|
||
|
||
||T1||/||T2|| : 2.1752
|
||
|
||
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 | 16 | | 0.635689 |
|
||
| 7 2 | 2 1 | 8 | | 0.635681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.099249 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122725 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122724 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.099250 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.086481 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.086480 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.114162 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.135423 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.135424 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.114164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.181717
|
||
|
||
Printed all double excitations greater than 0.083540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.1573964333 4.2829748192
|
||
2 0.1944322023 5.2907693597
|
||
3 0.7508853307 20.4326292307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.051508222781720
|
||
@@ 8 2 -109.014472453757691
|
||
@@ 8 3 -108.458019325382836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 0.5798 %
|
||
|
||
||T1||/||T2|| : 12.1635
|
||
|
||
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 | 15 | | 0.696249 |
|
||
| 7 2 | 1 1 | 7 | | 0.696249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005316 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005316 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003692 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004741 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003692 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004741 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007191 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005543 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003437 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007191 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005543 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003437 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009182 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007505 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014916 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009353 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004049 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004106 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006993 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006993 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004106 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014916 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009353 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004049 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009182 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007505 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003959 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003959 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003329 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006822 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011721 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003729 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003913 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003838 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004093 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003714 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003762 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003834 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003822 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003932 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003325 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003522 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004926 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004112 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005516 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005826 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005603 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003445 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014045 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004051 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003545 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011838 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004176 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003298 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005051 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003331 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003975 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003951 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003902 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004116 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003329 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006822 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003714 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004926 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003838 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003762 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003834 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011721 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004093 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003932 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003325 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003822 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003522 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003729 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003913 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005826 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004112 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005516 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003545 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003298 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005603 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003445 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003975 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014045 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004176 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005051 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003331 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011838 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003951 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004051 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003902 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004116 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005333 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006312 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006880 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003441 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005301 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.008596 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006487 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008761 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003430 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006961 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003688 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004180 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005032 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004511 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003543 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005333 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006312 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.008596 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006487 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003441 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006880 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003430 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006961 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003688 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004180 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005032 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004511 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003543 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008761 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199328
|
||
|
||
|
||
Printed all double excitations greater than 0.003277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1097 % / 0.9720 %
|
||
|
||
||T1||/||T2|| : 9.5626
|
||
|
||
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 | 15 | | 0.696514 |
|
||
| 7 2 | 1 1 | 7 | | -0.696514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.022731 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.027892 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.022731 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.027892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6043 % / 96.1396 %
|
||
|
||
||T1||/||T2|| : 0.1835
|
||
|
||
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 | 23 | | 0.073260 |
|
||
| 6 3 | 2 1 | 16 | | -0.039766 |
|
||
| 7 2 | 2 1 | 8 | | -0.039771 |
|
||
| 8 1 | 1 2 | 4 | | -0.150741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.675265 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.675262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.036090
|
||
|
||
|
||
Printed all double excitations greater than 0.196717
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2089046560608523
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2568355507249294
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2456495396905467
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2472334807834216
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2476375440621865
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2478047167991377
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2479035325951600
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2479302711033711
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2479368456903757
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2479377444506810
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2479375604594765
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2479378277755444
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2479378062803335
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2479378253205482
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2479378275561999
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.247937827556
|
||
Final 2-norm of the CC vector function: 3.48107410D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7627433407
|
||
|
||
Total RSTAR energy: -109.2089046561
|
||
|
||
Total CC3 energy: -109.2479378276
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.526862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3077741852 8.3749616046
|
||
2 0.3781160305 10.2890605806
|
||
3 0.4393221398 11.9545635369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.940163642313252
|
||
@@ 1 2 -108.869821797104677
|
||
@@ 1 3 -108.808615687797584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7365 %
|
||
|
||
Double Excitation Contribution : 99.2635 %
|
||
|
||
||T1||/||T2|| : 0.0861
|
||
|
||
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 | 14 | | -0.019604 |
|
||
| 2 2 | 1 1 | 27 | | 0.052021 |
|
||
| 2 2 | 2 1 | 28 | | -0.021146 |
|
||
| 3 3 | 1 1 | 34 | | 0.052021 |
|
||
| 3 3 | 2 1 | 35 | | -0.021146 |
|
||
| 5 5 | 1 1 | 41 | | -0.018768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.379886 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.379886 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.017164
|
||
|
||
Printed all double excitations greater than 0.199262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0249 %
|
||
|
||
Double Excitation Contribution : 99.9751 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011165 |
|
||
| 3 3 | 5 1 | 38 | | 0.011165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281478 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562958 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281478 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281479 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562958 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.003158
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1668 %
|
||
|
||
Double Excitation Contribution : 99.8332 %
|
||
|
||
||T1||/||T2|| : 0.0409
|
||
|
||
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 | 16 | | -0.014040 |
|
||
| 2 2 | 1 1 | 27 | | 0.022362 |
|
||
| 2 2 | 2 1 | 28 | | -0.010977 |
|
||
| 3 3 | 1 1 | 34 | | -0.022362 |
|
||
| 3 3 | 2 1 | 35 | | 0.010977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.211902 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.211901 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.617134 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.617135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9236
|
||
|
||
Printed all single excitations greater than 0.008168
|
||
|
||
Printed all double excitations greater than 0.199833
|
||
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= 0.439322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310508 8.449343
|
||
2 0.380568 10.355778
|
||
3 0.442823 12.049832
|
||
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= 0.442823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310395 8.446287
|
||
2 0.380473 10.353198
|
||
3 0.442691 12.046236
|
||
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= 0.442691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310399 8.446392
|
||
2 0.380477 10.353296
|
||
3 0.442696 12.046370
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.805241853853033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7469 %
|
||
|
||
Double Excitation Contribution : 99.2531 %
|
||
|
||
||T1||/||T2|| : 0.0867
|
||
|
||
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 | 14 | | -0.019350 |
|
||
| 2 2 | 1 1 | 27 | | 0.052410 |
|
||
| 2 2 | 2 1 | 28 | | -0.021275 |
|
||
| 3 3 | 1 1 | 34 | | 0.052410 |
|
||
| 3 3 | 2 1 | 35 | | -0.021275 |
|
||
| 5 5 | 1 1 | 41 | | -0.019257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380013 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380013 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.017285
|
||
|
||
Printed all double excitations greater than 0.199252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0250 %
|
||
|
||
Double Excitation Contribution : 99.9750 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011179 |
|
||
| 3 3 | 5 1 | 38 | | 0.011179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281462 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562920 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281462 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281461 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562918 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.003162
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1549 %
|
||
|
||
Double Excitation Contribution : 99.8451 %
|
||
|
||
||T1||/||T2|| : 0.0394
|
||
|
||
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 | 16 | | -0.013313 |
|
||
| 2 2 | 1 1 | 27 | | 0.021577 |
|
||
| 2 2 | 2 1 | 28 | | -0.010447 |
|
||
| 2 2 | 5 1 | 31 | | 0.007969 |
|
||
| 3 3 | 1 1 | 34 | | -0.021577 |
|
||
| 3 3 | 2 1 | 35 | | 0.010447 |
|
||
| 3 3 | 5 1 | 38 | | -0.007969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.623441 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.623441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8825
|
||
|
||
Printed all single excitations greater than 0.007872
|
||
|
||
Printed all double excitations greater than 0.199845
|
||
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= 0.380477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312249 8.496722
|
||
2 0.382139 10.398526
|
||
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= 0.382139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312202 8.495450
|
||
2 0.382096 10.397348
|
||
|
||
Converged root to diff. 0.000043 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.865842300714405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7541 %
|
||
|
||
Double Excitation Contribution : 99.2459 %
|
||
|
||
||T1||/||T2|| : 0.0872
|
||
|
||
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 | 14 | | -0.019178 |
|
||
| 2 2 | 1 1 | 27 | | 0.052676 |
|
||
| 2 2 | 2 1 | 28 | | -0.021366 |
|
||
| 3 3 | 1 1 | 34 | | 0.052676 |
|
||
| 3 3 | 2 1 | 35 | | -0.021366 |
|
||
| 5 5 | 1 1 | 41 | | -0.019587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380121 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380121 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.017368
|
||
|
||
Printed all double excitations greater than 0.199244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0250 %
|
||
|
||
Double Excitation Contribution : 99.9750 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011185 |
|
||
| 3 3 | 5 1 | 38 | | 0.011185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.281448 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.562895 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281448 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.281448 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.562895 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.003164
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314191 8.549561
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314137 8.548102
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.933800835450825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7619 %
|
||
|
||
Double Excitation Contribution : 99.2381 %
|
||
|
||
||T1||/||T2|| : 0.0876
|
||
|
||
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 | 14 | | -0.019005 |
|
||
| 2 2 | 1 1 | 27 | | 0.052958 |
|
||
| 2 2 | 2 1 | 28 | | -0.021465 |
|
||
| 3 3 | 1 1 | 34 | | 0.052958 |
|
||
| 3 3 | 2 1 | 35 | | -0.021465 |
|
||
| 5 5 | 1 1 | 41 | | -0.019936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.380235 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.380235 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.017457
|
||
|
||
Printed all double excitations greater than 0.199237
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.652989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4783459231 13.0164546994
|
||
2 0.5939086817 16.1610773222
|
||
3 0.6002159207 16.3327060284
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.769591904433867
|
||
@@ 1 2 -108.654029145899926
|
||
@@ 1 3 -108.647721906806865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3016 %
|
||
|
||
Double Excitation Contribution (+/-): 84.1854 % / 12.5130 %
|
||
|
||
||T1||/||T2|| : 0.1848
|
||
|
||
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 | 27 | | 0.085073 |
|
||
| 2 2 | 2 1 | 28 | | -0.043680 |
|
||
| 3 3 | 1 1 | 34 | | 0.085073 |
|
||
| 3 3 | 2 1 | 35 | | -0.043680 |
|
||
| 5 5 | 1 1 | 41 | | 0.103450 |
|
||
| 5 5 | 2 1 | 42 | | -0.041037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.864062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8816
|
||
|
||
|
||
Printed all single excitations greater than 0.036341
|
||
|
||
|
||
Printed all double excitations greater than 0.196671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.3140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6474 % / 37.0386 %
|
||
|
||
||T1||/||T2|| : 1.2859
|
||
|
||
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 | 14 | | 0.618775 |
|
||
| 5 5 | 1 1 | 41 | | 0.452395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.388941 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.135077 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.388941 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.135077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.157878
|
||
|
||
|
||
Printed all double excitations greater than 0.122778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4526 % / 5.5362 %
|
||
|
||
||T1||/||T2|| : 3.9621
|
||
|
||
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 | 14 | | 0.914002 |
|
||
| 5 5 | 1 1 | 41 | | -0.212027 |
|
||
| 5 5 | 2 1 | 42 | | 0.199285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.049536 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.049536 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.114453 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.062085 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.114453 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.062085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.193919
|
||
|
||
|
||
Printed all double excitations greater than 0.048944
|
||
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= 0.600216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480732 13.081394
|
||
2 0.595483 16.203930
|
||
3 0.600920 16.351871
|
||
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= 0.600920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480704 13.080614
|
||
2 0.595470 16.203567
|
||
3 0.600915 16.351739
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.647022443960424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4637 %
|
||
|
||
Double Excitation Contribution (+/-): 84.0522 % / 12.4842 %
|
||
|
||
||T1||/||T2|| : 0.1894
|
||
|
||
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 | 27 | | 0.088871 |
|
||
| 2 2 | 2 1 | 28 | | -0.044199 |
|
||
| 3 3 | 1 1 | 34 | | 0.088871 |
|
||
| 3 3 | 2 1 | 35 | | -0.044199 |
|
||
| 5 5 | 1 1 | 41 | | 0.104085 |
|
||
| 5 5 | 2 1 | 42 | | -0.041201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.863413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8819
|
||
|
||
|
||
Printed all single excitations greater than 0.037222
|
||
|
||
|
||
Printed all double excitations greater than 0.196506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.2417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6035 % / 31.1548 %
|
||
|
||
||T1||/||T2|| : 1.4659
|
||
|
||
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 | 14 | | 0.690397 |
|
||
| 5 5 | 1 1 | 41 | | 0.414138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.355893 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.121536 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.355893 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.121536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.165217
|
||
|
||
|
||
Printed all double excitations greater than 0.112709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4644 % / 7.0658 %
|
||
|
||
||T1||/||T2|| : 3.5043
|
||
|
||
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 | 14 | | 0.895339 |
|
||
| 5 5 | 1 1 | 41 | | -0.246360 |
|
||
| 5 5 | 2 1 | 42 | | 0.207860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.138398 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.070816 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.138398 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.070816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.192323
|
||
|
||
|
||
Printed all double excitations greater than 0.054882
|
||
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= 0.595470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307946 8.379637
|
||
2 0.480941 13.087082
|
||
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= 0.480941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311542 8.477498
|
||
2 0.485756 13.218094
|
||
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= 0.485756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311398 8.473566
|
||
2 0.485563 13.212838
|
||
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= 0.485563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311404 8.473725
|
||
2 0.485570 13.213031
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.762367845297689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.6916 %
|
||
|
||
||T1||/||T2|| : 0.0493
|
||
|
||
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 | 27 | | -0.031853 |
|
||
| 3 3 | 1 1 | 34 | | 0.031853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.974374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.009856
|
||
|
||
|
||
Printed all double excitations greater than 0.199757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8150 %
|
||
|
||
Double Excitation Contribution (+/-): 83.7620 % / 12.4230 %
|
||
|
||
||T1||/||T2|| : 0.1992
|
||
|
||
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 | 27 | | 0.096554 |
|
||
| 2 2 | 2 1 | 28 | | -0.045277 |
|
||
| 3 3 | 1 1 | 34 | | 0.096556 |
|
||
| 3 3 | 2 1 | 35 | | -0.045278 |
|
||
| 5 5 | 1 1 | 41 | | 0.105565 |
|
||
| 5 5 | 2 1 | 42 | | -0.041539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.862024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8824
|
||
|
||
|
||
Printed all single excitations greater than 0.039064
|
||
|
||
|
||
Printed all double excitations greater than 0.196148
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316373 8.608957
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316239 8.605298
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316243 8.605397
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.931695281654257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0655 % / 99.6891 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
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 | 27 | | -0.032030 |
|
||
| 3 3 | 1 1 | 34 | | 0.032030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.974273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.009907
|
||
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.581834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3544845445 9.6460151370
|
||
2 0.4682799558 12.7425457952
|
||
3 0.5047073226 13.7337848685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.893453283053148
|
||
@@ 2 2 -108.779657871750615
|
||
@@ 2 3 -108.743230504970171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8247 %
|
||
|
||
Double Excitation Contribution : 79.1753 %
|
||
|
||
||T1||/||T2|| : 0.5129
|
||
|
||
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 | 31 | | 0.444168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.653085 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213541 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.512605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.091268
|
||
|
||
Printed all double excitations greater than 0.177961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6196 %
|
||
|
||
Double Excitation Contribution : 88.3804 %
|
||
|
||
||T1||/||T2|| : 0.3626
|
||
|
||
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 | 31 | | -0.331386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.315363 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.775393 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.350836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.068175
|
||
|
||
Printed all double excitations greater than 0.188022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.6229 %
|
||
|
||
Double Excitation Contribution : 41.3771 %
|
||
|
||
||T1||/||T2|| : 1.1903
|
||
|
||
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 | 31 | | 0.754160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.238998 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.297517 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.168183 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.335811 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.200704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.153131
|
||
|
||
Printed all double excitations greater than 0.128650
|
||
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= 0.504707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357473 9.727325
|
||
2 0.471355 12.826218
|
||
3 0.506668 13.787150
|
||
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= 0.506668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357397 9.725273
|
||
2 0.471282 12.824234
|
||
3 0.506630 13.786102
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.741307870712319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5638 %
|
||
|
||
Double Excitation Contribution : 78.4362 %
|
||
|
||
||T1||/||T2|| : 0.5243
|
||
|
||
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 | 31 | | 0.452145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.650571 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212702 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.509050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.092874
|
||
|
||
Printed all double excitations greater than 0.177128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6392 %
|
||
|
||
Double Excitation Contribution : 87.3608 %
|
||
|
||
||T1||/||T2|| : 0.3804
|
||
|
||
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 | 31 | | -0.346105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.302830 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.769678 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.358644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.071103
|
||
|
||
Printed all double excitations greater than 0.186934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.7823 %
|
||
|
||
Double Excitation Contribution : 42.2177 %
|
||
|
||
||T1||/||T2|| : 1.1699
|
||
|
||
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 | 31 | | 0.748770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.257022 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.288011 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.166282 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.346251 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.198782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.152029
|
||
|
||
Printed all double excitations greater than 0.129950
|
||
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= 0.471282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358699 9.760699
|
||
2 0.472623 12.860720
|
||
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= 0.472623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358648 9.759316
|
||
2 0.472576 12.859460
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.775361358039291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.8953 %
|
||
|
||
Double Excitation Contribution : 78.1047 %
|
||
|
||
||T1||/||T2|| : 0.5295
|
||
|
||
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 | 31 | | 0.455679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.649412 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212368 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.507455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.093585
|
||
|
||
Printed all double excitations greater than 0.176754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1281 %
|
||
|
||
Double Excitation Contribution : 86.8719 %
|
||
|
||
||T1||/||T2|| : 0.3887
|
||
|
||
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 | 31 | | -0.352956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.297110 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.766836 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.362164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.072465
|
||
|
||
Printed all double excitations greater than 0.186410
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.358648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362556 9.865652
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362432 9.862286
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362436 9.862397
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.885501384019378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9010 %
|
||
|
||
Double Excitation Contribution : 77.0990 %
|
||
|
||
||T1||/||T2|| : 0.5450
|
||
|
||
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 | 31 | | 0.466239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.645989 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211336 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.502459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.095710
|
||
|
||
Printed all double excitations greater than 0.175612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.507221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3440126628 9.3610607408
|
||
2 0.3561111826 9.6902782124
|
||
3 0.4152410202 11.2992829392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.903925164747733
|
||
@@ 2 2 -108.891826644912243
|
||
@@ 2 3 -108.832696807399373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.5331 %
|
||
|
||
Double Excitation Contribution (+/-): 5.8381 % / 66.6289 %
|
||
|
||
||T1||/||T2|| : 0.6164
|
||
|
||
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 | 31 | | -0.508003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.453951 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.231208 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.634072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.104944
|
||
|
||
|
||
Printed all double excitations greater than 0.170255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.1270 %
|
||
|
||
Double Excitation Contribution (+/-): 12.1095 % / 26.7634 %
|
||
|
||
||T1||/||T2|| : 1.2540
|
||
|
||
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 | 31 | | 0.769138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.345592 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338400 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.352785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.156368
|
||
|
||
|
||
Printed all double excitations greater than 0.124696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.0639 %
|
||
|
||
Double Excitation Contribution (+/-): 15.6097 % / 15.3264 %
|
||
|
||
||T1||/||T2|| : 1.4941
|
||
|
||
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 | 31 | | 0.818436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.111487 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.385856 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.211786 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.264251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.166209
|
||
|
||
|
||
Printed all double excitations greater than 0.111240
|
||
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= 0.415241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347520 9.456498
|
||
2 0.358993 9.768698
|
||
3 0.417887 11.371295
|
||
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= 0.417887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347427 9.453958
|
||
2 0.358926 9.766884
|
||
3 0.417822 11.369521
|
||
|
||
Converged root to diff. 0.000065 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.830115599597974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.1491 %
|
||
|
||
Double Excitation Contribution (+/-): 4.9963 % / 62.8546 %
|
||
|
||
||T1||/||T2|| : 0.6883
|
||
|
||
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 | 31 | | -0.551110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.428827 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.213233 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.620583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.113400
|
||
|
||
|
||
Printed all double excitations greater than 0.164743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8740 %
|
||
|
||
Double Excitation Contribution (+/-): 12.1117 % / 28.0143 %
|
||
|
||
||T1||/||T2|| : 1.2215
|
||
|
||
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 | 31 | | 0.760610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.370737 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338323 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.336589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.154757
|
||
|
||
|
||
Printed all double excitations greater than 0.126690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.6570 %
|
||
|
||
Double Excitation Contribution (+/-): 16.6880 % / 16.6550 %
|
||
|
||
||T1||/||T2|| : 1.4139
|
||
|
||
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 | 31 | | 0.804025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.399022 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.230653 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.276617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.163287
|
||
|
||
|
||
Printed all double excitations greater than 0.115487
|
||
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= 0.358926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349490 9.510109
|
||
2 0.360632 9.813304
|
||
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= 0.360632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349438 9.508682
|
||
2 0.360608 9.812634
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.887330146151641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3993 %
|
||
|
||
Double Excitation Contribution (+/-): 4.4700 % / 60.1306 %
|
||
|
||
||T1||/||T2|| : 0.7403
|
||
|
||
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 | 31 | | -0.579570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.411032 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.201197 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.609858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.118995
|
||
|
||
|
||
Printed all double excitations greater than 0.160749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.6199 %
|
||
|
||
Double Excitation Contribution (+/-): 12.1617 % / 29.2183 %
|
||
|
||
||T1||/||T2|| : 1.1902
|
||
|
||
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 | 31 | | 0.752135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.387570 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.338958 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.326132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.153127
|
||
|
||
|
||
Printed all double excitations greater than 0.128655
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349810 9.518818
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349800 9.518533
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.898138181990504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0852 %
|
||
|
||
Double Excitation Contribution (+/-): 4.3605 % / 59.5543 %
|
||
|
||
||T1||/||T2|| : 0.7514
|
||
|
||
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 | 31 | | -0.585405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.407153 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.198603 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.607558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.120142
|
||
|
||
|
||
Printed all double excitations greater than 0.159893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.581834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3544845445 9.6460151370
|
||
2 0.4682799558 12.7425457952
|
||
3 0.5047073226 13.7337848685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.893453283053148
|
||
@@ 3 2 -108.779657871750615
|
||
@@ 3 3 -108.743230504970171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8247 %
|
||
|
||
Double Excitation Contribution : 79.1753 %
|
||
|
||
||T1||/||T2|| : 0.5129
|
||
|
||
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 | 31 | | 0.444168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213541 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.653085 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.512605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.091268
|
||
|
||
Printed all double excitations greater than 0.177961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6196 %
|
||
|
||
Double Excitation Contribution : 88.3804 %
|
||
|
||
||T1||/||T2|| : 0.3626
|
||
|
||
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 | 31 | | -0.331386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.315363 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.350836 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.775393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.068175
|
||
|
||
Printed all double excitations greater than 0.188022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.6229 %
|
||
|
||
Double Excitation Contribution : 41.3771 %
|
||
|
||
||T1||/||T2|| : 1.1903
|
||
|
||
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 | 31 | | 0.754160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.297517 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.238998 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.168183 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.200704 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.335811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.153131
|
||
|
||
Printed all double excitations greater than 0.128650
|
||
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= 0.504707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357473 9.727325
|
||
2 0.471355 12.826218
|
||
3 0.506668 13.787150
|
||
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= 0.506668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.357397 9.725273
|
||
2 0.471282 12.824234
|
||
3 0.506630 13.786102
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.741307870712319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5638 %
|
||
|
||
Double Excitation Contribution : 78.4362 %
|
||
|
||
||T1||/||T2|| : 0.5243
|
||
|
||
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 | 31 | | 0.452145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212702 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.650571 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.509050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.092874
|
||
|
||
Printed all double excitations greater than 0.177128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6392 %
|
||
|
||
Double Excitation Contribution : 87.3608 %
|
||
|
||
||T1||/||T2|| : 0.3804
|
||
|
||
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 | 31 | | -0.346105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.302830 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.358644 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.769678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.071103
|
||
|
||
Printed all double excitations greater than 0.186934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.7823 %
|
||
|
||
Double Excitation Contribution : 42.2177 %
|
||
|
||
||T1||/||T2|| : 1.1699
|
||
|
||
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 | 31 | | 0.748770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.288011 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.257022 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.166282 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.198782 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.346251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.152029
|
||
|
||
Printed all double excitations greater than 0.129950
|
||
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= 0.471282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358699 9.760699
|
||
2 0.472623 12.860720
|
||
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= 0.472623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358648 9.759316
|
||
2 0.472576 12.859460
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.775361358039291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.8953 %
|
||
|
||
Double Excitation Contribution : 78.1047 %
|
||
|
||
||T1||/||T2|| : 0.5295
|
||
|
||
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 | 31 | | 0.455679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212368 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.649412 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.507455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.093585
|
||
|
||
Printed all double excitations greater than 0.176754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1281 %
|
||
|
||
Double Excitation Contribution : 86.8719 %
|
||
|
||
||T1||/||T2|| : 0.3887
|
||
|
||
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 | 31 | | -0.352956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.297110 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.362164 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.766836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.072465
|
||
|
||
Printed all double excitations greater than 0.186410
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.358648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362556 9.865652
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362432 9.862286
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362436 9.862397
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.885501384019378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9010 %
|
||
|
||
Double Excitation Contribution : 77.0990 %
|
||
|
||
||T1||/||T2|| : 0.5450
|
||
|
||
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 | 31 | | 0.466239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211336 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.645989 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.502459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.095710
|
||
|
||
Printed all double excitations greater than 0.175612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.507221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3440126628 9.3610607408
|
||
2 0.3561111826 9.6902782124
|
||
3 0.4152410202 11.2992829392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.903925164747733
|
||
@@ 3 2 -108.891826644912243
|
||
@@ 3 3 -108.832696807399358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.5331 %
|
||
|
||
Double Excitation Contribution (+/-): 5.8381 % / 66.6289 %
|
||
|
||
||T1||/||T2|| : 0.6164
|
||
|
||
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 | 31 | | -0.508003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.453951 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.231208 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.634072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.104944
|
||
|
||
|
||
Printed all double excitations greater than 0.170255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.1270 %
|
||
|
||
Double Excitation Contribution (+/-): 12.1095 % / 26.7634 %
|
||
|
||
||T1||/||T2|| : 1.2540
|
||
|
||
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 | 31 | | 0.769138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.352785 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.345592 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.156368
|
||
|
||
|
||
Printed all double excitations greater than 0.124696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.0639 %
|
||
|
||
Double Excitation Contribution (+/-): 15.6097 % / 15.3264 %
|
||
|
||
||T1||/||T2|| : 1.4941
|
||
|
||
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 | 31 | | 0.818436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.211786 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.111487 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.385856 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.264251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.166209
|
||
|
||
|
||
Printed all double excitations greater than 0.111240
|
||
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= 0.415241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347520 9.456498
|
||
2 0.358993 9.768698
|
||
3 0.417887 11.371295
|
||
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= 0.417887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347427 9.453958
|
||
2 0.358926 9.766884
|
||
3 0.417822 11.369521
|
||
|
||
Converged root to diff. 0.000065 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.830115599597974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.1491 %
|
||
|
||
Double Excitation Contribution (+/-): 4.9963 % / 62.8546 %
|
||
|
||
||T1||/||T2|| : 0.6883
|
||
|
||
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 | 31 | | -0.551110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.428827 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.213233 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.620583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.113400
|
||
|
||
|
||
Printed all double excitations greater than 0.164743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8740 %
|
||
|
||
Double Excitation Contribution (+/-): 12.1117 % / 28.0143 %
|
||
|
||
||T1||/||T2|| : 1.2215
|
||
|
||
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 | 31 | | 0.760610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.336589 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.370737 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.154757
|
||
|
||
|
||
Printed all double excitations greater than 0.126690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.6570 %
|
||
|
||
Double Excitation Contribution (+/-): 16.6880 % / 16.6550 %
|
||
|
||
||T1||/||T2|| : 1.4139
|
||
|
||
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 | 31 | | 0.804025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.230653 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.399022 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.276617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.163287
|
||
|
||
|
||
Printed all double excitations greater than 0.115487
|
||
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= 0.358926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349490 9.510109
|
||
2 0.360632 9.813304
|
||
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= 0.360632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349438 9.508682
|
||
2 0.360608 9.812634
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.887330146151641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3993 %
|
||
|
||
Double Excitation Contribution (+/-): 4.4700 % / 60.1306 %
|
||
|
||
||T1||/||T2|| : 0.7403
|
||
|
||
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 | 31 | | -0.579570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.411032 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.201197 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.609858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.118995
|
||
|
||
|
||
Printed all double excitations greater than 0.160749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.6199 %
|
||
|
||
Double Excitation Contribution (+/-): 12.1617 % / 29.2183 %
|
||
|
||
||T1||/||T2|| : 1.1902
|
||
|
||
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 | 31 | | 0.752135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.326132 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.387570 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.338958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.153127
|
||
|
||
|
||
Printed all double excitations greater than 0.128655
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349810 9.518818
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349800 9.518533
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.898138181990490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0852 %
|
||
|
||
Double Excitation Contribution (+/-): 4.3605 % / 59.5543 %
|
||
|
||
||T1||/||T2|| : 0.7514
|
||
|
||
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 | 31 | | -0.585405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.407153 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.198603 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.607558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.120142
|
||
|
||
|
||
Printed all double excitations greater than 0.159893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 0.572106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3767901764 10.2529822566
|
||
2 0.4373942166 11.9021020796
|
||
3 0.4549562150 12.3799883639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.871147651155127
|
||
@@ 4 2 -108.810543610937160
|
||
@@ 4 3 -108.792981612599206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0189 %
|
||
|
||
Double Excitation Contribution : 99.9811 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009723 |
|
||
| 3 2 | 5 1 | 11 | | 0.009723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490505 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490514 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490508 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.002750
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0894 %
|
||
|
||
Double Excitation Contribution : 99.9106 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
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 | 14 | | 0.016347 |
|
||
| 2 3 | 2 1 | 15 | | -0.008093 |
|
||
| 3 2 | 1 1 | 7 | | 0.016347 |
|
||
| 3 2 | 2 1 | 8 | | -0.008093 |
|
||
| 4 1 | 1 2 | 4 | | 0.010393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.314870 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.301594 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.581359 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.301592 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.581360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.005981
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2319 %
|
||
|
||
Double Excitation Contribution : 97.7681 %
|
||
|
||
||T1||/||T2|| : 0.1511
|
||
|
||
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 | 14 | | 0.096412 |
|
||
| 2 3 | 2 1 | 15 | | -0.039302 |
|
||
| 3 2 | 1 1 | 7 | | 0.096411 |
|
||
| 3 2 | 2 1 | 8 | | -0.039302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.364829 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.604390 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.604393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.029879
|
||
|
||
Printed all double excitations greater than 0.197756
|
||
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= 0.454956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380141 10.344164
|
||
2 0.442220 12.033406
|
||
3 0.458616 12.479563
|
||
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= 0.458616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380040 10.341413
|
||
2 0.442078 12.029547
|
||
3 0.458505 12.476564
|
||
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= 0.458505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380043 10.341496
|
||
2 0.442082 12.029663
|
||
3 0.458509 12.476654
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.789429223878741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0190 %
|
||
|
||
Double Excitation Contribution : 99.9810 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009739 |
|
||
| 3 2 | 5 1 | 11 | | 0.009739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490472 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490481 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490472 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.002755
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0817 %
|
||
|
||
Double Excitation Contribution : 99.9183 %
|
||
|
||
||T1||/||T2|| : 0.0286
|
||
|
||
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 | 14 | | 0.015688 |
|
||
| 2 3 | 2 1 | 15 | | -0.007608 |
|
||
| 2 3 | 5 1 | 18 | | -0.005735 |
|
||
| 3 2 | 1 1 | 7 | | 0.015688 |
|
||
| 3 2 | 2 1 | 8 | | -0.007608 |
|
||
| 3 2 | 5 1 | 11 | | -0.005735 |
|
||
| 4 1 | 1 2 | 4 | | 0.009671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.290642 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.314149 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.581130 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.314149 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.581129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.005718
|
||
|
||
Printed all double excitations greater than 0.199918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4190 %
|
||
|
||
Double Excitation Contribution : 97.5810 %
|
||
|
||
||T1||/||T2|| : 0.1574
|
||
|
||
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 | 14 | | 0.100644 |
|
||
| 2 3 | 2 1 | 15 | | -0.040435 |
|
||
| 3 2 | 1 1 | 7 | | 0.100644 |
|
||
| 3 2 | 2 1 | 8 | | -0.040435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.357670 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.599979 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.599980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
Printed all single excitations greater than 0.031106
|
||
|
||
Printed all double excitations greater than 0.197566
|
||
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= 0.442082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380493 10.353754
|
||
2 0.442717 12.046933
|
||
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= 0.442717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380476 10.353281
|
||
2 0.442692 12.046275
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.805245351428908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0190 %
|
||
|
||
Double Excitation Contribution : 99.9810 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009736 |
|
||
| 3 2 | 5 1 | 11 | | 0.009736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490468 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490476 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490468 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.002754
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0804 %
|
||
|
||
Double Excitation Contribution : 99.9196 %
|
||
|
||
||T1||/||T2|| : 0.0284
|
||
|
||
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 | 14 | | 0.015540 |
|
||
| 2 3 | 2 1 | 15 | | -0.007531 |
|
||
| 2 3 | 5 1 | 18 | | -0.005734 |
|
||
| 3 2 | 1 1 | 7 | | 0.015540 |
|
||
| 3 2 | 2 1 | 8 | | -0.007531 |
|
||
| 3 2 | 5 1 | 11 | | -0.005734 |
|
||
| 4 1 | 1 2 | 4 | | 0.009590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.287822 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.315835 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.580942 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.315835 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.580942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.005670
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.380476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382139 10.398541
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382096 10.397350
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.865842221897495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0190 %
|
||
|
||
Double Excitation Contribution : 99.9810 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009745 |
|
||
| 3 2 | 5 1 | 11 | | 0.009746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.490451 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.490458 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.490452 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.490457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.002756
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 0.548006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3094727840 8.4211828290
|
||
2 0.3616453056 9.8408693593
|
||
3 0.4533739972 12.3369340283
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.938465043516857
|
||
@@ 4 2 -108.886292521922556
|
||
@@ 4 3 -108.794563830368276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.6920 %
|
||
|
||
||T1||/||T2|| : 0.0493
|
||
|
||
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 | 14 | | -0.031820 |
|
||
| 3 2 | 1 1 | 7 | | -0.031820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487987 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486426 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487987 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.009846
|
||
|
||
|
||
Printed all double excitations greater than 0.199757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1925 % / 99.0846 %
|
||
|
||
||T1||/||T2|| : 0.0853
|
||
|
||
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 | 14 | | 0.057068 |
|
||
| 2 3 | 2 1 | 15 | | -0.017094 |
|
||
| 3 2 | 1 1 | 7 | | -0.057068 |
|
||
| 3 2 | 2 1 | 8 | | 0.017094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.471899 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.492861 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.471899 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.492861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.017004
|
||
|
||
|
||
Printed all double excitations greater than 0.199276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7628 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1028 % / 96.1344 %
|
||
|
||
||T1||/||T2|| : 0.1340
|
||
|
||
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 | 14 | | -0.084077 |
|
||
| 2 3 | 2 1 | 15 | | 0.039349 |
|
||
| 3 2 | 1 1 | 7 | | 0.084077 |
|
||
| 3 2 | 2 1 | 8 | | -0.039349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.821125 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.285590 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.285590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9244
|
||
|
||
|
||
Printed all single excitations greater than 0.026554
|
||
|
||
|
||
Printed all double excitations greater than 0.198229
|
||
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= 0.453374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312366 8.499906
|
||
2 0.365061 9.933824
|
||
3 0.457709 12.454898
|
||
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= 0.457709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312237 8.496401
|
||
2 0.364911 9.929723
|
||
3 0.457520 12.449763
|
||
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= 0.457520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312243 8.496554
|
||
2 0.364917 9.929901
|
||
3 0.457528 12.449981
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.790409419218975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.6912 %
|
||
|
||
||T1||/||T2|| : 0.0494
|
||
|
||
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 | 14 | | -0.031878 |
|
||
| 3 2 | 1 1 | 7 | | -0.031878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488058 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486296 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488058 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.009863
|
||
|
||
|
||
Printed all double excitations greater than 0.199757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1894 % / 99.0754 %
|
||
|
||
||T1||/||T2|| : 0.0861
|
||
|
||
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 | 14 | | 0.057543 |
|
||
| 2 3 | 2 1 | 15 | | -0.017270 |
|
||
| 3 2 | 1 1 | 7 | | -0.057543 |
|
||
| 3 2 | 2 1 | 8 | | 0.017270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473664 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.491841 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473664 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.491841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.017149
|
||
|
||
|
||
Printed all double excitations greater than 0.199263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9638 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2177 % / 95.8185 %
|
||
|
||
||T1||/||T2|| : 0.1415
|
||
|
||
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 | 14 | | -0.089079 |
|
||
| 2 3 | 2 1 | 15 | | 0.040889 |
|
||
| 3 2 | 1 1 | 7 | | 0.089079 |
|
||
| 3 2 | 2 1 | 8 | | -0.040889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.812209 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.288471 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.288471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9194
|
||
|
||
|
||
Printed all single excitations greater than 0.028027
|
||
|
||
|
||
Printed all double excitations greater than 0.198026
|
||
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= 0.364917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314906 8.569032
|
||
2 0.368023 10.014413
|
||
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= 0.368023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314819 8.566666
|
||
2 0.367922 10.011678
|
||
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= 0.367922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314822 8.566743
|
||
2 0.367926 10.011765
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.880012213859516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.6900 %
|
||
|
||
||T1||/||T2|| : 0.0495
|
||
|
||
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 | 14 | | -0.031963 |
|
||
| 3 2 | 1 1 | 7 | | -0.031963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488165 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486137 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488165 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.009887
|
||
|
||
|
||
Printed all double excitations greater than 0.199755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1868 % / 99.0655 %
|
||
|
||
||T1||/||T2|| : 0.0868
|
||
|
||
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 | 14 | | 0.058024 |
|
||
| 2 3 | 2 1 | 15 | | -0.017441 |
|
||
| 3 2 | 1 1 | 7 | | -0.058024 |
|
||
| 3 2 | 2 1 | 8 | | 0.017441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.475256 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.490851 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.475256 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.017295
|
||
|
||
|
||
Printed all double excitations greater than 0.199251
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316281 8.606437
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316241 8.605362
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.931696577059583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.6895 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
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 | 14 | | -0.032001 |
|
||
| 3 2 | 1 1 | 7 | | -0.032001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488211 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.486065 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488211 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.009899
|
||
|
||
|
||
Printed all double excitations greater than 0.199755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.609038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2041646510 5.5556027598
|
||
2 0.3082279347 8.3873087547
|
||
3 0.5658225019 15.3968134927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.043773176578412
|
||
@@ 5 2 -108.939709892879577
|
||
@@ 5 3 -108.682115325698959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9063 %
|
||
|
||
Double Excitation Contribution : 4.0937 %
|
||
|
||
||T1||/||T2|| : 4.8402
|
||
|
||
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 | 29 | | -0.688769 |
|
||
| 7 3 | 1 1 | 37 | | 0.688769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055405 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064482 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055405 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195863
|
||
|
||
Printed all double excitations greater than 0.040466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4449 %
|
||
|
||
Double Excitation Contribution : 3.5551 %
|
||
|
||
||T1||/||T2|| : 5.2085
|
||
|
||
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 | 15 | | -0.328384 |
|
||
| 5 1 | 2 2 | 16 | | 0.232466 |
|
||
| 6 2 | 1 1 | 29 | | 0.625494 |
|
||
| 7 3 | 1 1 | 37 | | 0.625494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060054 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196413
|
||
|
||
Printed all double excitations greater than 0.037710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0071 %
|
||
|
||
Double Excitation Contribution : 7.9929 %
|
||
|
||
||T1||/||T2|| : 3.3928
|
||
|
||
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 | 15 | | 0.884970 |
|
||
| 6 2 | 1 1 | 29 | | 0.198399 |
|
||
| 7 3 | 1 1 | 37 | | 0.198399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077512 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090351 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090351 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062279 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068614 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062279 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.191841
|
||
|
||
Printed all double excitations greater than 0.056544
|
||
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= 0.565823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205480 5.591398
|
||
2 0.312090 8.492411
|
||
3 0.566989 15.428569
|
||
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= 0.566989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205447 5.590504
|
||
2 0.311999 8.489935
|
||
3 0.566961 15.427805
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.680976412486245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8989 %
|
||
|
||
Double Excitation Contribution : 4.1011 %
|
||
|
||
||T1||/||T2|| : 4.8356
|
||
|
||
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 | 29 | | -0.688703 |
|
||
| 7 3 | 1 1 | 37 | | 0.688703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055192 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064331 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055192 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195856
|
||
|
||
Printed all double excitations greater than 0.040503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4201 %
|
||
|
||
Double Excitation Contribution : 3.5799 %
|
||
|
||
||T1||/||T2|| : 5.1898
|
||
|
||
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 | 15 | | -0.334965 |
|
||
| 5 1 | 2 2 | 16 | | 0.234852 |
|
||
| 6 2 | 1 1 | 29 | | 0.623167 |
|
||
| 7 3 | 1 1 | 37 | | 0.623167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059958 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.196387
|
||
|
||
Printed all double excitations greater than 0.037841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0397 %
|
||
|
||
Double Excitation Contribution : 7.9603 %
|
||
|
||
||T1||/||T2|| : 3.4003
|
||
|
||
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 | 15 | | 0.883417 |
|
||
| 6 2 | 1 1 | 29 | | 0.201281 |
|
||
| 7 3 | 1 1 | 37 | | 0.201281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077347 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090111 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090111 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062210 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068465 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062210 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.191875
|
||
|
||
Printed all double excitations greater than 0.056428
|
||
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= 0.311999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211845 5.764596
|
||
2 0.329293 8.960516
|
||
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= 0.329293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211471 5.754426
|
||
2 0.328349 8.934837
|
||
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= 0.328349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211491 5.754961
|
||
2 0.328396 8.936114
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.919541679167082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8698 %
|
||
|
||
Double Excitation Contribution : 4.1302 %
|
||
|
||
||T1||/||T2|| : 4.8179
|
||
|
||
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 | 29 | | -0.688414 |
|
||
| 7 3 | 1 1 | 37 | | 0.688414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.054120 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063608 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.054120 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.195826
|
||
|
||
Printed all double excitations greater than 0.040646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3074 %
|
||
|
||
Double Excitation Contribution : 3.6926 %
|
||
|
||
||T1||/||T2|| : 5.1070
|
||
|
||
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 | 15 | | -0.365084 |
|
||
| 5 1 | 2 2 | 16 | | 0.245007 |
|
||
| 6 2 | 1 1 | 29 | | 0.612079 |
|
||
| 7 3 | 1 1 | 37 | | 0.612079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.038537 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.038537 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059339 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196273
|
||
|
||
Printed all double excitations greater than 0.038432
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.211491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.213876 5.819850
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.213876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.213832 5.818660
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.034105984758739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8603 %
|
||
|
||
Double Excitation Contribution : 4.1397 %
|
||
|
||
||T1||/||T2|| : 4.8121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.688306 |
|
||
| 7 3 | 1 1 | 37 | | 0.688306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.041211 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.041211 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.053675 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063287 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053675 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195817
|
||
|
||
Printed all double excitations greater than 0.040693
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.443400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1006998676 2.7401827873
|
||
2 0.1496048080 4.0709539113
|
||
3 0.4369148634 11.8890582147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.147237959949365
|
||
@@ 5 2 -109.098333019515167
|
||
@@ 5 3 -108.811022964169254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1593 % / 0.4871 %
|
||
|
||
||T1||/||T2|| : 12.3973
|
||
|
||
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 | 29 | | 0.695007 |
|
||
| 7 3 | 1 1 | 37 | | 0.695007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005249 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005249 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003567 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004866 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006886 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005588 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003286 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003567 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004866 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006886 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005588 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003286 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008792 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003293 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004207 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003522 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004890 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003890 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004086 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004650 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005085 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010857 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003890 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003522 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004086 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004650 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005085 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003910 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003411 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005531 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008792 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008428 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003293 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009580 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004434 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010857 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004890 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004207 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004106 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004106 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003396 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007336 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004128 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005756 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003224 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005756 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004385 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012275 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003902 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003948 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004135 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012275 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004135 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003756 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004860 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003653 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003690 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003729 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004593 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004861 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005740 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003301 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005924 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004020 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012691 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003338 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015781 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004520 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003735 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003545 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012691 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003301 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004020 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004235 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004304 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003396 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007336 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012275 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003729 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004593 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005756 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003224 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004385 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004135 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004128 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012275 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003902 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003948 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004135 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004860 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003756 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003690 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005756 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003301 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012691 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005924 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004861 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005740 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003301 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004020 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015781 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003735 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003545 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012691 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003338 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004020 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004520 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004235 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004304 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005531 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008428 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009580 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004434 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003910 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.5716 %
|
||
|
||
||T1||/||T2|| : 12.1186
|
||
|
||
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 | 29 | | 0.697939 |
|
||
| 7 3 | 1 1 | 37 | | -0.697939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004865 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004865 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004653 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006873 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005341 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004653 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006873 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005341 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003298 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010877 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012124 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004257 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004058 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004146 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003504 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012955 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005305 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004710 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003576 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003603 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003915 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004375 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005270 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009833 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004545 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004020 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003504 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003915 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004375 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005270 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003576 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004545 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004020 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006134 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010877 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004246 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012124 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004257 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012955 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005305 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009833 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004710 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003603 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004058 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004146 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003685 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003685 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003383 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003332 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006984 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004004 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005146 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012335 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003916 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003932 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004186 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003958 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003736 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003946 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003812 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005378 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005642 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004033 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004015 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012480 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003334 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005704 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004058 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015872 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004462 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003506 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003992 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003706 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003509 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004000 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004249 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003383 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003332 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006984 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003946 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004355 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005146 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.004004 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012335 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003916 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003932 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004186 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004124 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003736 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003958 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003446 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003509 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005642 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003812 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005378 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003506 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003290 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004033 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004015 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005704 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004058 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015872 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003992 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003706 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012480 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003334 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004462 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004000 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004249 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005655 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006709 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007264 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005355 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007419 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003586 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005655 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006709 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006134 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007264 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004246 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003586 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005355 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 1.5170 %
|
||
|
||
||T1||/||T2|| : 7.4549
|
||
|
||
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 | 15 | | 0.909784 |
|
||
| 5 1 | 2 2 | 16 | | -0.354942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041193 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041193 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035563 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026590
|
||
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= 0.436915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100747 2.741457
|
||
2 0.149717 4.073998
|
||
3 0.436949 11.889984
|
||
|
||
Converged root to diff. -0.000034 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.810988937726663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1593 % / 0.4872 %
|
||
|
||
||T1||/||T2|| : 12.3973
|
||
|
||
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 | 29 | | 0.695006 |
|
||
| 7 3 | 1 1 | 37 | | 0.695006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005249 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005249 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003567 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004866 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006886 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005588 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003286 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003567 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004866 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006886 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005588 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003286 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008792 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003293 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004207 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003522 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004890 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003890 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004086 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004650 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005085 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010857 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003890 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003522 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004086 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004650 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005085 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003910 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003411 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005531 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008792 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008428 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003293 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009580 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004434 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010857 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004890 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004207 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004106 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004106 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003396 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007336 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004128 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005756 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003224 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005756 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004385 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012275 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003902 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003948 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004135 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012275 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004135 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003756 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004860 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003653 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003690 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003729 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004593 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004862 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005740 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003301 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005924 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004020 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012691 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003338 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015781 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004520 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003735 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003545 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012691 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003301 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004020 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004235 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004304 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003396 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007336 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012275 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003729 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004593 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005756 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003224 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004385 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004135 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004128 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012275 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003902 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003948 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004135 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004860 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003653 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003756 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003690 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005756 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003301 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012691 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005924 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004862 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005740 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003301 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004020 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015781 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003735 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003545 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012691 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003338 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004020 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004520 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004235 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004304 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005531 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008428 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009580 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004434 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003910 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.5716 %
|
||
|
||
||T1||/||T2|| : 12.1186
|
||
|
||
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 | 29 | | 0.697939 |
|
||
| 7 3 | 1 1 | 37 | | -0.697939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004865 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004865 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004653 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006873 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005341 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004653 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006873 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005341 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003298 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010877 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012124 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004257 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004058 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004146 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003504 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012955 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005305 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004710 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003576 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003603 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003915 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004375 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005270 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009833 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004545 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004020 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003504 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003915 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004375 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005270 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003576 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004545 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004020 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006134 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010877 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004246 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012124 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004257 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012955 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005305 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009833 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004710 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003603 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004058 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004146 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003685 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003685 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003383 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003332 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006984 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004004 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005146 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012335 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003916 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003932 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004186 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003958 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003736 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003946 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003812 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005378 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005642 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004033 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004015 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012480 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003334 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005704 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004058 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015872 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004462 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003506 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003992 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003706 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003509 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004000 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004249 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003383 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003332 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006984 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003946 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004355 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005146 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.004004 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012335 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003916 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003932 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004186 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004124 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003736 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003958 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003446 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003509 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005642 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003812 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005378 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003506 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003290 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004033 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004015 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005704 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004058 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015872 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003992 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003706 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012480 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003334 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004462 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004000 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004249 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005655 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006709 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007264 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005355 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007419 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003586 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005655 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006709 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006134 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007264 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004246 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003586 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005355 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 1.5170 %
|
||
|
||
||T1||/||T2|| : 7.4549
|
||
|
||
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 | 15 | | 0.909784 |
|
||
| 5 1 | 2 2 | 16 | | -0.354942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041193 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041193 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035563 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026590
|
||
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= 0.149717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102726 2.795304
|
||
2 0.154042 4.191696
|
||
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= 0.154042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102702 2.794676
|
||
2 0.153989 4.190252
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.093948883201321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1587 % / 0.4825 %
|
||
|
||
||T1||/||T2|| : 12.4480
|
||
|
||
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 | 29 | | 0.694812 |
|
||
| 7 3 | 1 1 | 37 | | 0.694812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005295 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005295 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003593 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004873 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006915 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005609 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003593 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004873 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006915 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005609 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003298 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008644 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003240 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004094 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003510 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004871 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003875 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003771 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004054 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004609 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005043 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010733 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003771 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003510 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004054 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004609 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005043 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003876 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003395 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005660 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008644 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008518 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003240 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003230 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009461 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004394 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010733 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004871 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003875 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004094 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004140 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004140 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003314 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003391 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007327 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004095 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005743 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003232 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005743 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004386 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012231 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003890 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003938 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004129 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012231 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004129 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003744 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004822 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003613 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003694 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003710 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004540 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004863 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005741 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003299 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005935 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004017 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012651 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003337 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015575 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004478 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003591 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003471 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012651 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003299 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008258 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004017 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004238 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004302 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003314 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003391 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007327 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012231 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003710 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004540 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005743 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003232 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004386 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004129 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004095 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012231 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003890 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003938 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004129 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004822 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003613 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003744 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003694 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005743 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003299 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012651 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005935 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004863 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005741 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003299 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008258 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004017 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015575 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003591 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003471 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012651 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003337 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004017 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004478 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004238 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004302 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005660 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008518 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003230 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009461 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004394 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003876 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.003203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 0.5739 %
|
||
|
||
||T1||/||T2|| : 12.1123
|
||
|
||
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 | 29 | | 0.697750 |
|
||
| 7 3 | 1 1 | 37 | | -0.697750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004913 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004913 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003333 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004691 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006917 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005381 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003319 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003333 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004691 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006917 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005381 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003319 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011517 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012584 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004479 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003836 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003495 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012899 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005277 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004680 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.003552 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003604 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003885 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004341 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005230 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009696 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004515 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004000 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003495 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003885 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004341 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005230 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.003552 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004515 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004000 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005894 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011517 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004152 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012584 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004479 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012899 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005277 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009696 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004680 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003604 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.003836 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004016 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003716 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003716 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003388 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003330 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006983 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003984 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005130 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003890 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012292 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003909 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003930 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004183 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003952 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004107 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003697 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003454 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003939 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004324 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003842 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005400 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005684 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004026 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004014 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012433 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003339 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005711 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003745 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015735 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004436 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003516 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003776 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003639 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003515 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004192 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004005 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004247 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003388 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003330 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.006983 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003939 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004324 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005130 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003890 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003984 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012292 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003909 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003930 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004183 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004107 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003697 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003952 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003454 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003515 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004192 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005684 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003842 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005400 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003516 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004026 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004014 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005711 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003745 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015735 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003776 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003639 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012433 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003339 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004436 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004005 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004247 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005642 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006692 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007195 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004840 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005339 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007398 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003551 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005642 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006692 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005894 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007195 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004152 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003551 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004840 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005339 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.003291
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.102702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103007 2.802973
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103006 2.802931
|
||
|
||
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 -109.144932003544682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1585 % / 0.4819 %
|
||
|
||
||T1||/||T2|| : 12.4567
|
||
|
||
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 | 29 | | 0.694791 |
|
||
| 7 3 | 1 1 | 37 | | 0.694791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005299 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005299 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.003593 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004875 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006913 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005612 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003298 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.003593 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004875 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006913 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005612 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003298 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008620 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003234 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004082 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003509 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004866 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003874 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003756 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004050 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004601 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005035 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010711 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003756 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003509 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004050 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004601 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005035 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003867 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003390 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005667 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008620 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008530 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003234 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003236 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009436 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004385 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010711 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004866 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003874 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004082 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004142 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004142 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003313 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003390 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007325 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004090 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005742 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003235 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005742 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004386 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012223 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003889 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003938 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004129 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012223 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004129 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003742 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004815 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003610 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003695 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003707 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004534 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004858 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005742 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003299 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005936 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004016 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012645 |
|
||
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003337 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015552 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004473 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003578 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003463 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012645 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003299 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008251 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004016 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004238 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004301 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003313 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003390 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007325 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012223 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003707 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004534 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005742 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003235 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004386 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004129 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004090 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012223 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003889 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003938 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004129 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004815 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003610 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003742 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003695 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005742 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003299 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012645 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005936 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004858 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005742 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003299 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008251 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004016 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015552 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003578 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003463 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012645 |
|
||
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003337 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004016 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004473 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004238 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004301 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005667 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008530 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003236 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009436 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004385 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003867 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.003201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.671474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2128059067 5.7907432887
|
||
2 0.4740406640 12.8993026403
|
||
3 0.6006638003 16.3448934509
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.035131920878740
|
||
@@ 6 2 -108.773897163517702
|
||
@@ 6 3 -108.647274027260679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3677 %
|
||
|
||
Double Excitation Contribution : 6.6323 %
|
||
|
||
||T1||/||T2|| : 3.7520
|
||
|
||
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 | 9 | | 0.958611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056566 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063448 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144340 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086588 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193254
|
||
|
||
Printed all double excitations greater than 0.051507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0386 %
|
||
|
||
Double Excitation Contribution : 5.9614 %
|
||
|
||
||T1||/||T2|| : 3.9717
|
||
|
||
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 | 17 | | 0.912510 |
|
||
| 5 2 | 2 1 | 18 | | -0.277485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123497 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.193947
|
||
|
||
Printed all double excitations greater than 0.048832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3932 %
|
||
|
||
Double Excitation Contribution : 66.6068 %
|
||
|
||
||T1||/||T2|| : 0.7081
|
||
|
||
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 | 17 | | 0.149378 |
|
||
| 6 1 | 1 1 | 1 | | -0.528507 |
|
||
| 6 1 | 1 2 | 9 | | 0.116709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.600697 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.224696 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.437962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.115574
|
||
|
||
Printed all double excitations greater than 0.163226
|
||
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= 0.600664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.213947 5.821804
|
||
2 0.475655 12.943236
|
||
3 0.603873 16.432220
|
||
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= 0.603873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.213899 5.820499
|
||
2 0.475588 12.941413
|
||
3 0.603737 16.428513
|
||
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= 0.603737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.213901 5.820554
|
||
2 0.475591 12.941491
|
||
3 0.603743 16.428687
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.644194686129296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3834 %
|
||
|
||
Double Excitation Contribution : 6.6166 %
|
||
|
||
||T1||/||T2|| : 3.7568
|
||
|
||
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 | 9 | | 0.958651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056402 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063131 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144300 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086572 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193270
|
||
|
||
Printed all double excitations greater than 0.051446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1089 %
|
||
|
||
Double Excitation Contribution : 5.8911 %
|
||
|
||
||T1||/||T2|| : 3.9968
|
||
|
||
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 | 17 | | 0.912615 |
|
||
| 5 2 | 2 1 | 18 | | -0.278292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.121578 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.194019
|
||
|
||
Printed all double excitations greater than 0.048543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8873 %
|
||
|
||
Double Excitation Contribution : 66.1127 %
|
||
|
||
||T1||/||T2|| : 0.7159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.146903 |
|
||
| 6 1 | 1 1 | 1 | | -0.533342 |
|
||
| 6 1 | 1 2 | 9 | | 0.118124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597868 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.222321 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.437081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.116426
|
||
|
||
Printed all double excitations greater than 0.162619
|
||
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= 0.475591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215727 5.870236
|
||
2 0.478170 13.011656
|
||
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= 0.478170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215695 5.869355
|
||
2 0.478123 13.010393
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.769814656630217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4152 %
|
||
|
||
Double Excitation Contribution : 6.5848 %
|
||
|
||
||T1||/||T2|| : 3.7665
|
||
|
||
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 | 9 | | 0.958754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056122 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062614 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144135 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086448 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193303
|
||
|
||
Printed all double excitations greater than 0.051322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2209 %
|
||
|
||
Double Excitation Contribution : 5.7791 %
|
||
|
||
||T1||/||T2|| : 4.0378
|
||
|
||
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 | 17 | | 0.912775 |
|
||
| 5 2 | 2 1 | 18 | | -0.279634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.118501 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.194135
|
||
|
||
Printed all double excitations greater than 0.048079
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.215695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218730 5.951953
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.218730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218701 5.951164
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.029236583917921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4847 %
|
||
|
||
Double Excitation Contribution : 6.5153 %
|
||
|
||
||T1||/||T2|| : 3.7879
|
||
|
||
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 | 9 | | 0.959009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055634 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.061716 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.143580 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.086030 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193375
|
||
|
||
Printed all double excitations greater than 0.051050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.668249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1706223665 4.6428707703
|
||
2 0.4308086726 11.7229003118
|
||
3 0.5746497566 15.6370153124
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.077315461031830
|
||
@@ 6 2 -108.817129154929589
|
||
@@ 6 3 -108.673288070979950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 1.1963 %
|
||
|
||
||T1||/||T2|| : 8.2504
|
||
|
||
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 | 9 | | 0.982960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025951 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028367 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052372 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024317 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024150 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1414 % / 1.0836 %
|
||
|
||
||T1||/||T2|| : 8.9794
|
||
|
||
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 | 17 | | 0.919356 |
|
||
| 5 2 | 2 1 | 18 | | -0.322685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044360 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.022498 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9733 %
|
||
|
||
Double Excitation Contribution (+/-): 14.0093 % / 71.0174 %
|
||
|
||
||T1||/||T2|| : 0.4196
|
||
|
||
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 | 34 | | -0.125496 |
|
||
| 6 1 | 1 1 | 1 | | 0.345661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.546286 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.357067 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.588637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.077391
|
||
|
||
|
||
Printed all double excitations greater than 0.184420
|
||
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= 0.574650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172086 4.682701
|
||
2 0.432621 11.772217
|
||
3 0.579422 15.766887
|
||
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= 0.579422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172023 4.680982
|
||
2 0.432541 11.770047
|
||
3 0.579195 15.760686
|
||
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= 0.579195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172026 4.681064
|
||
2 0.432545 11.770151
|
||
3 0.579205 15.760968
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.668732888460951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2498 % / 1.1938 %
|
||
|
||
||T1||/||T2|| : 8.2628
|
||
|
||
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 | 9 | | 0.982899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025900 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028687 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052319 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024314 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024139 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1410 % / 1.0688 %
|
||
|
||
||T1||/||T2|| : 9.0366
|
||
|
||
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 | 17 | | 0.918908 |
|
||
| 5 2 | 2 1 | 18 | | -0.323784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.043499 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.022227 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0335 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5725 % / 70.3940 %
|
||
|
||
||T1||/||T2|| : 0.4370
|
||
|
||
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 | 34 | | -0.126576 |
|
||
| 6 1 | 1 1 | 1 | | 0.360619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.539526 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.351339 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.590249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.080084
|
||
|
||
|
||
Printed all double excitations greater than 0.183266
|
||
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= 0.432545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173983 4.734317
|
||
2 0.434993 11.836770
|
||
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= 0.434993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173957 4.733601
|
||
2 0.434959 11.835842
|
||
|
||
Converged root to diff. 0.000034 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.812978624388421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2473 % / 1.1895 %
|
||
|
||
||T1||/||T2|| : 8.2823
|
||
|
||
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 | 9 | | 0.982822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025824 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029073 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052210 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024292 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1404 % / 1.0491 %
|
||
|
||
||T1||/||T2|| : 9.1142
|
||
|
||
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 | 17 | | 0.918310 |
|
||
| 5 2 | 2 1 | 18 | | -0.325214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.042382 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021876 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.031648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021813
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176739 4.809318
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176717 4.808716
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.071220756258697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2431 % / 1.1802 %
|
||
|
||
||T1||/||T2|| : 8.3223
|
||
|
||
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 | 9 | | 0.982737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025709 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029547 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051937 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024213 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.023967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.671474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2128059067 5.7907432887
|
||
2 0.4740406640 12.8993026403
|
||
3 0.6006638003 16.3448934509
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.035131920878740
|
||
@@ 7 2 -108.773897163517717
|
||
@@ 7 3 -108.647274027260679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3677 %
|
||
|
||
Double Excitation Contribution : 6.6323 %
|
||
|
||
||T1||/||T2|| : 3.7520
|
||
|
||
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 | 9 | | 0.958611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056566 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063448 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086588 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144340 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193254
|
||
|
||
Printed all double excitations greater than 0.051507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0386 %
|
||
|
||
Double Excitation Contribution : 5.9614 %
|
||
|
||
||T1||/||T2|| : 3.9717
|
||
|
||
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 | 20 | | 0.912510 |
|
||
| 5 3 | 2 1 | 21 | | -0.277485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123497 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.061493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.193947
|
||
|
||
Printed all double excitations greater than 0.048832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3932 %
|
||
|
||
Double Excitation Contribution : 66.6068 %
|
||
|
||
||T1||/||T2|| : 0.7081
|
||
|
||
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 | 20 | | 0.149378 |
|
||
| 7 1 | 1 1 | 1 | | -0.528507 |
|
||
| 7 1 | 1 2 | 9 | | 0.116709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.224696 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.600697 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.437962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.115574
|
||
|
||
Printed all double excitations greater than 0.163226
|
||
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= 0.600664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.213947 5.821804
|
||
2 0.475655 12.943236
|
||
3 0.603873 16.432220
|
||
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= 0.603873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.213899 5.820499
|
||
2 0.475588 12.941413
|
||
3 0.603737 16.428513
|
||
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= 0.603737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.213901 5.820554
|
||
2 0.475591 12.941491
|
||
3 0.603743 16.428687
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.644194686129296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3834 %
|
||
|
||
Double Excitation Contribution : 6.6166 %
|
||
|
||
||T1||/||T2|| : 3.7568
|
||
|
||
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 | 9 | | 0.958651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056402 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063131 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086572 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144300 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193270
|
||
|
||
Printed all double excitations greater than 0.051446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1089 %
|
||
|
||
Double Excitation Contribution : 5.8911 %
|
||
|
||
||T1||/||T2|| : 3.9968
|
||
|
||
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 | 20 | | 0.912615 |
|
||
| 5 3 | 2 1 | 21 | | -0.278292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.121578 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.061335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.194019
|
||
|
||
Printed all double excitations greater than 0.048543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.8873 %
|
||
|
||
Double Excitation Contribution : 66.1127 %
|
||
|
||
||T1||/||T2|| : 0.7159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.146903 |
|
||
| 7 1 | 1 1 | 1 | | -0.533342 |
|
||
| 7 1 | 1 2 | 9 | | 0.118124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.222321 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597868 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.437081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.116426
|
||
|
||
Printed all double excitations greater than 0.162619
|
||
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= 0.475591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215727 5.870236
|
||
2 0.478170 13.011656
|
||
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= 0.478170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215695 5.869355
|
||
2 0.478123 13.010393
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.769814656630231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4152 %
|
||
|
||
Double Excitation Contribution : 6.5848 %
|
||
|
||
||T1||/||T2|| : 3.7665
|
||
|
||
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 | 9 | | 0.958754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056122 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.062614 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086448 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144135 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193303
|
||
|
||
Printed all double excitations greater than 0.051322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2209 %
|
||
|
||
Double Excitation Contribution : 5.7791 %
|
||
|
||
||T1||/||T2|| : 4.0378
|
||
|
||
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 | 20 | | 0.912775 |
|
||
| 5 3 | 2 1 | 21 | | -0.279634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.118501 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.060977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.194135
|
||
|
||
Printed all double excitations greater than 0.048079
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.215695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218730 5.951953
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.218730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218701 5.951164
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.029236583917921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4847 %
|
||
|
||
Double Excitation Contribution : 6.5153 %
|
||
|
||
||T1||/||T2|| : 3.7879
|
||
|
||
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 | 9 | | 0.959009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055634 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.061716 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.086030 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.143580 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193375
|
||
|
||
Printed all double excitations greater than 0.051050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.668249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1706223665 4.6428707703
|
||
2 0.4308086726 11.7229003118
|
||
3 0.5746497566 15.6370153124
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.077315461031830
|
||
@@ 7 2 -108.817129154929603
|
||
@@ 7 3 -108.673288070979950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 1.1963 %
|
||
|
||
||T1||/||T2|| : 8.2504
|
||
|
||
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 | 9 | | 0.982960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025951 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024150 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052372 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024317 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028367 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1414 % / 1.0836 %
|
||
|
||
||T1||/||T2|| : 8.9794
|
||
|
||
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 | 20 | | 0.919356 |
|
||
| 5 3 | 2 1 | 21 | | -0.322685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044360 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.022498 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9733 %
|
||
|
||
Double Excitation Contribution (+/-): 14.0093 % / 71.0174 %
|
||
|
||
||T1||/||T2|| : 0.4196
|
||
|
||
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 | 34 | | -0.125496 |
|
||
| 7 1 | 1 1 | 1 | | 0.345661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.357067 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.546286 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.588637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.077391
|
||
|
||
|
||
Printed all double excitations greater than 0.184420
|
||
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= 0.574650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172086 4.682701
|
||
2 0.432621 11.772217
|
||
3 0.579422 15.766887
|
||
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= 0.579422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172023 4.680982
|
||
2 0.432541 11.770047
|
||
3 0.579195 15.760686
|
||
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= 0.579195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172026 4.681064
|
||
2 0.432545 11.770151
|
||
3 0.579205 15.760968
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.668732888460951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2498 % / 1.1938 %
|
||
|
||
||T1||/||T2|| : 8.2628
|
||
|
||
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 | 9 | | 0.982899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025900 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024139 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052319 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024314 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028687 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1410 % / 1.0688 %
|
||
|
||
||T1||/||T2|| : 9.0366
|
||
|
||
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 | 20 | | 0.918908 |
|
||
| 5 3 | 2 1 | 21 | | -0.323784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.043499 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.022227 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0335 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5725 % / 70.3940 %
|
||
|
||
||T1||/||T2|| : 0.4370
|
||
|
||
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 | 34 | | -0.126576 |
|
||
| 7 1 | 1 1 | 1 | | 0.360619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.351339 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.539526 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.590249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.080084
|
||
|
||
|
||
Printed all double excitations greater than 0.183266
|
||
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= 0.432545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173983 4.734317
|
||
2 0.434993 11.836770
|
||
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= 0.434993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173957 4.733601
|
||
2 0.434959 11.835842
|
||
|
||
Converged root to diff. 0.000034 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.812978624388421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2473 % / 1.1895 %
|
||
|
||
||T1||/||T2|| : 8.2823
|
||
|
||
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 | 9 | | 0.982822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025824 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024115 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052210 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024292 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1404 % / 1.0491 %
|
||
|
||
||T1||/||T2|| : 9.1142
|
||
|
||
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 | 20 | | 0.918310 |
|
||
| 5 3 | 2 1 | 21 | | -0.325214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.042382 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021876 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.031648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021813
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176739 4.809318
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176717 4.808716
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.071220756258697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2431 % / 1.1802 %
|
||
|
||
||T1||/||T2|| : 8.3223
|
||
|
||
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 | 9 | | 0.982737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025709 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.023967 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051937 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024213 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 0.845955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1752413573 4.7685599025
|
||
2 0.1951097412 5.3092061319
|
||
3 0.7989126424 21.7395188637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.072696470271580
|
||
@@ 8 2 -109.052828086320289
|
||
@@ 8 3 -108.449025185113257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5020 %
|
||
|
||
Double Excitation Contribution : 2.4980 %
|
||
|
||
||T1||/||T2|| : 6.2476
|
||
|
||
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 | 15 | | -0.693860 |
|
||
| 7 2 | 1 1 | 7 | | 0.693860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008531 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008531 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008111 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008111 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011842 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009541 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011842 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009541 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013073 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022934 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012461 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009371 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019518 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018883 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007029 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009371 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014666 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014438 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013125 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013125 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014438 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013073 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019518 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018883 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007029 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009371 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022934 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012461 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009371 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014666 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006512 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006512 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006404 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006848 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013719 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023913 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010585 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007930 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008127 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023913 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008127 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007709 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007771 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007059 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010585 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011210 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011210 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006895 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006895 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006792 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025059 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008012 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006792 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025059 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008012 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007827 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008838 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006404 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006848 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013719 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010585 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010585 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007930 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023913 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008127 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023913 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008127 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007709 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007771 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007059 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006792 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006792 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011210 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006895 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011210 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006895 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025059 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025059 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008012 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008012 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007827 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008838 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013073 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014850 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009371 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006878 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017620 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008429 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009371 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006466 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018932 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011672 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009014 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014666 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007755 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010485 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009341 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007097 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013073 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008429 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009371 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006878 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014850 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009371 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011672 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009014 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014666 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007755 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010485 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009341 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007097 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018932 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017620 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197486
|
||
|
||
Printed all double excitations greater than 0.006322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9609 %
|
||
|
||
Double Excitation Contribution : 4.0391 %
|
||
|
||
||T1||/||T2|| : 4.8742
|
||
|
||
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 | 15 | | 0.689229 |
|
||
| 7 2 | 1 1 | 7 | | 0.689229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.056884 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065379 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.056884 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195919
|
||
|
||
Printed all double excitations greater than 0.040195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5457 %
|
||
|
||
Double Excitation Contribution : 97.4543 %
|
||
|
||
||T1||/||T2|| : 0.1616
|
||
|
||
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 | 15 | | 0.039935 |
|
||
| 6 3 | 2 1 | 16 | | -0.090964 |
|
||
| 7 2 | 1 1 | 7 | | 0.039935 |
|
||
| 7 2 | 2 1 | 8 | | -0.090962 |
|
||
| 8 1 | 1 2 | 4 | | 0.070816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.660150 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.660167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.031911
|
||
|
||
Printed all double excitations greater than 0.197438
|
||
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= 0.798913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177430 4.828123
|
||
2 0.197214 5.366455
|
||
3 0.803846 21.873774
|
||
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= 0.803846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177213 4.822217
|
||
2 0.197004 5.360757
|
||
3 0.803351 21.860280
|
||
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= 0.803351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177234 4.822792
|
||
2 0.197025 5.361312
|
||
3 0.803401 21.861644
|
||
|
||
Converged root to diff. -0.000050 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.444537169477059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4845 %
|
||
|
||
Double Excitation Contribution : 2.5155 %
|
||
|
||
||T1||/||T2|| : 6.2253
|
||
|
||
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 | 15 | | -0.693740 |
|
||
| 7 2 | 1 1 | 7 | | 0.693740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008555 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008555 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008152 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008152 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011877 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009570 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011877 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009570 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013074 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023396 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012789 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009354 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019887 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019171 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007152 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009354 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014665 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014485 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013152 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013152 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014485 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013074 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019887 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019171 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007152 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009354 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023396 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012789 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009354 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014665 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006530 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006530 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006404 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006852 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013725 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023915 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010592 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007934 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008128 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023915 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008128 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007707 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007746 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007067 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010592 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011237 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011237 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006920 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006920 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006795 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025059 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008015 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006795 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025059 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008015 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007833 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008841 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006404 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006852 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013725 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010592 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010592 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007934 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023915 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008128 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023915 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008128 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007707 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007746 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007067 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006795 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006795 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011237 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006920 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011237 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006920 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025059 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025059 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008015 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008015 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007833 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008841 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013074 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015150 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009354 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006875 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017617 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.006661 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008768 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009354 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006456 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018950 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011463 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008906 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014665 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007740 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010467 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009337 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007101 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013074 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.006661 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008768 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009354 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006875 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015150 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009354 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011463 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008906 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014665 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007740 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010467 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009337 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007101 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018950 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017617 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197469
|
||
|
||
Printed all double excitations greater than 0.006344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9490 %
|
||
|
||
Double Excitation Contribution : 4.0510 %
|
||
|
||
||T1||/||T2|| : 4.8668
|
||
|
||
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 | 15 | | 0.689132 |
|
||
| 7 2 | 1 1 | 7 | | 0.689132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.056586 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065202 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.056586 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195907
|
||
|
||
Printed all double excitations greater than 0.040254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6670 %
|
||
|
||
Double Excitation Contribution : 96.3330 %
|
||
|
||
||T1||/||T2|| : 0.1951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 16 | | -0.119358 |
|
||
| 7 2 | 2 1 | 8 | | -0.119345 |
|
||
| 8 1 | 1 2 | 4 | | 0.070216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.652006 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.652103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9401
|
||
|
||
Printed all single excitations greater than 0.038299
|
||
|
||
Printed all double excitations greater than 0.196299
|
||
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= 0.197025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194656 5.296866
|
||
2 0.214151 5.827354
|
||
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= 0.214151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194334 5.288093
|
||
2 0.213825 5.818470
|
||
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= 0.213825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194340 5.288255
|
||
2 0.213831 5.818633
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.034106993029710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3359 %
|
||
|
||
Double Excitation Contribution : 2.6641 %
|
||
|
||
||T1||/||T2|| : 6.0445
|
||
|
||
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 | 15 | | -0.692690 |
|
||
| 7 2 | 1 1 | 7 | | 0.692690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008807 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008807 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008511 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008511 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012220 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009862 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012220 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009862 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026975 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015338 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006674 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009232 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022712 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021393 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008132 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009232 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014625 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014812 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013309 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013309 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014812 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022712 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021393 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008132 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009232 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026975 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015338 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006674 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009232 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014625 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006728 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006728 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006878 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013757 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023878 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010615 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007969 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008133 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023878 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008133 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007644 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007509 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007117 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010615 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011419 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011419 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007095 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007095 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006817 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025019 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008029 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006817 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025019 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008029 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007877 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008869 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006878 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013757 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010615 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010615 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007969 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023878 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008133 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023878 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008133 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007644 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007509 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007117 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006817 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006817 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011419 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007095 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011419 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007095 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025019 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025019 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008029 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008029 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007877 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008869 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017506 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009232 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006844 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017468 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.010756 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011451 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009232 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018971 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009627 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007927 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014625 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007606 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010284 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009275 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007132 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.010756 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011451 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009232 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006844 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017506 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009232 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009627 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007927 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014625 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007606 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010284 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009275 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007132 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018971 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197318
|
||
|
||
Printed all double excitations greater than 0.006529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8604 %
|
||
|
||
Double Excitation Contribution : 4.1396 %
|
||
|
||
||T1||/||T2|| : 4.8122
|
||
|
||
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 | 15 | | 0.688307 |
|
||
| 7 2 | 1 1 | 7 | | 0.688307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053682 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.063298 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053682 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.063298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.195817
|
||
|
||
Printed all double excitations greater than 0.040692
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194702 5.298108
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.194702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.194695 5.297931
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.053242423961876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3329 %
|
||
|
||
Double Excitation Contribution : 2.6671 %
|
||
|
||
||T1||/||T2|| : 6.0410
|
||
|
||
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 | 15 | | -0.692674 |
|
||
| 7 2 | 1 1 | 7 | | 0.692674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008815 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008815 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008527 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008527 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012231 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.009877 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012231 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.009877 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027026 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015392 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006695 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009231 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022755 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021442 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008152 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009231 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014625 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014812 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013309 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013309 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014812 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022755 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021442 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008152 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009231 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027026 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015392 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006695 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009231 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014625 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006737 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006737 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006879 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013758 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023879 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010617 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007971 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008134 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023879 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008134 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007643 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007509 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007119 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010617 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011418 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011418 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007095 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007095 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006818 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025021 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008030 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006818 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025021 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008030 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007880 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008870 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006879 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013758 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010617 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010617 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007971 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023879 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008134 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023879 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008134 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007643 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007509 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007119 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006818 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006818 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011418 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007095 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011418 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007095 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025021 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025021 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008030 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008030 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007880 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008870 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.006540 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017548 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009231 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006847 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017459 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.010812 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011498 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009231 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018962 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009605 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007916 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014625 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007606 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010281 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009274 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.007133 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.010812 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011498 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009231 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006847 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.006540 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017548 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009231 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009605 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007916 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014625 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007606 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010281 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009274 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.007133 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018962 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197315
|
||
|
||
Printed all double excitations greater than 0.006533
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 0.750885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1426366598 3.8813409518
|
||
2 0.1719366896 4.6786353201
|
||
3 0.6381136004 17.3639543510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.105301167773547
|
||
@@ 8 2 -109.076001137970096
|
||
@@ 8 3 -108.609824227123624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1071 % / 0.5659 %
|
||
|
||
||T1||/||T2|| : 12.1483
|
||
|
||
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 | 15 | | 0.698227 |
|
||
| 7 2 | 1 1 | 7 | | 0.698226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004794 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004794 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004585 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004585 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006801 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005278 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006801 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005278 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006368 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005633 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013400 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008043 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003404 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003882 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007324 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007324 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003882 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006498 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013400 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004388 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008043 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003404 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006368 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005633 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003637 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003637 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003375 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003333 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006979 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012377 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003945 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004386 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003888 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004188 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004026 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003921 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003929 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003960 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004139 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003790 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003433 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005160 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003767 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005338 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005564 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005677 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003481 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004550 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016023 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004486 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004320 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003789 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003498 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012527 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004197 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003288 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005369 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003323 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004038 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004016 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003991 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004245 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003375 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003333 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006979 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004026 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005160 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003888 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003921 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003929 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012377 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004188 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004139 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003790 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003960 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003433 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003945 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004386 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005564 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003767 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005338 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003498 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003288 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005677 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003481 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004038 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004550 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016023 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004320 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003789 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004197 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005369 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003323 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012527 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004016 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004486 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003991 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004245 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005666 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006724 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003951 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004723 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003515 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005491 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003708 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004207 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009307 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004425 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004345 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007441 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003954 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004421 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005320 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004741 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003599 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005666 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006724 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006498 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003708 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004388 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004207 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003515 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003951 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004723 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004425 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004345 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007441 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003954 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004421 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005320 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004741 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003599 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009307 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 1.0528 %
|
||
|
||
||T1||/||T2|| : 9.1497
|
||
|
||
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 | 15 | | 0.698058 |
|
||
| 7 2 | 1 1 | 7 | | -0.698058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029338 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.033134 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029338 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.033134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6466 % / 97.5032 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.050085 |
|
||
| 8 1 | 1 2 | 4 | | -0.119847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682964 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.027204
|
||
|
||
|
||
Printed all double excitations greater than 0.198141
|
||
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= 0.638114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145584 3.961544
|
||
2 0.175227 4.768170
|
||
3 0.643151 17.501026
|
||
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= 0.643151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145468 3.958388
|
||
2 0.175101 4.764733
|
||
3 0.642935 17.495163
|
||
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= 0.642935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145473 3.958524
|
||
2 0.175106 4.764880
|
||
3 0.642944 17.495407
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.604993422216253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1061 % / 0.5684 %
|
||
|
||
||T1||/||T2|| : 12.1343
|
||
|
||
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 | 15 | | 0.698106 |
|
||
| 7 2 | 1 1 | 7 | | 0.698106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004821 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004821 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004616 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004616 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006831 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005306 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006831 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005306 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006605 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005822 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013574 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008200 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003469 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003902 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007322 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007322 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003902 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006351 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013574 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004328 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008200 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003469 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006605 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005822 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003656 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003656 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003379 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003333 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006982 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012360 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003944 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004374 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003889 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004188 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004018 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003919 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003930 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003960 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004134 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003768 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003439 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005154 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003788 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005354 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005598 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005689 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003492 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004346 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015958 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004476 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004186 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003754 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003503 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012508 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003289 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005364 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003328 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004036 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004017 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003998 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003379 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003333 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006982 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004018 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005154 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003889 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003919 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003930 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012360 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004188 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004134 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003768 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003960 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003439 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003944 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004374 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005598 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003788 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005354 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003503 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003289 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005689 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003492 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004036 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004346 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015958 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004186 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003754 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005364 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003328 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012508 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004017 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004476 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003998 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005663 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006719 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003663 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004912 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003510 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005476 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003984 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004394 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004855 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009279 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004282 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004267 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007433 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003939 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004405 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005301 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004725 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003601 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005663 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006719 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006351 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003984 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004328 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004394 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004855 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003510 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003663 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004912 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004282 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004267 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007433 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003939 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004405 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005301 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004725 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003601 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009279 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.003285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1267 % / 1.0482 %
|
||
|
||
||T1||/||T2|| : 9.1715
|
||
|
||
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 | 15 | | 0.697970 |
|
||
| 7 2 | 1 1 | 7 | | -0.697970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.028868 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.032872 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.028868 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.032872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198822
|
||
|
||
|
||
Printed all double excitations greater than 0.021678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6423 % / 97.4685 %
|
||
|
||
||T1||/||T2|| : 0.1388
|
||
|
||
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 | 23 | | 0.050982 |
|
||
| 8 1 | 1 2 | 4 | | -0.120988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682698 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.027490
|
||
|
||
|
||
Printed all double excitations greater than 0.198102
|
||
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= 0.175106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153713 4.182754
|
||
2 0.184512 5.020820
|
||
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= 0.184512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153594 4.179518
|
||
2 0.184367 5.016878
|
||
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= 0.184367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153596 4.179569
|
||
2 0.184369 5.016934
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.063568896829906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1032 % / 0.5738 %
|
||
|
||
||T1||/||T2|| : 12.1125
|
||
|
||
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 | 15 | | 0.697764 |
|
||
| 7 2 | 1 1 | 7 | | 0.697764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004909 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004909 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003329 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004689 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003329 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004689 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006914 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005378 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003318 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006914 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005378 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003318 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007193 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006287 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013983 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008572 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003627 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003944 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007293 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007293 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003944 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005915 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013983 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004159 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008572 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003627 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007193 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006287 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003714 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003714 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003389 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003330 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006983 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012295 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003939 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004326 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003890 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004184 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003985 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003910 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003930 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003953 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004108 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003700 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003454 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005131 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003840 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005398 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005681 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005710 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003515 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003769 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015743 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004438 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003793 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003643 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003514 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012436 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004193 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005340 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003338 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004027 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004014 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004006 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003389 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003330 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006983 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003985 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005131 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003890 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003910 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003930 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012295 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004184 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004108 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003700 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003953 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003454 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003939 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004326 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005681 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003840 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005398 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003514 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005710 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003515 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004027 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003769 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015743 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003793 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003643 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004193 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005340 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003338 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012436 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004014 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004438 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004006 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005644 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006693 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005386 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003496 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005407 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004687 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004862 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004840 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009164 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003857 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004027 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007399 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003888 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004345 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005233 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004681 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003604 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005644 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006693 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005915 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004687 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004159 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004862 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004840 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003496 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005386 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003857 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004027 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007399 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003888 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004345 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005233 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004681 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003604 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009164 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.003291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1237 % / 1.0311 %
|
||
|
||
||T1||/||T2|| : 9.2517
|
||
|
||
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 | 15 | | 0.697735 |
|
||
| 7 2 | 1 1 | 7 | | -0.697735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027474 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.032046 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027474 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.032046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021493
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153993 4.190361
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153988 4.190229
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.093949754844687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 0.5739 %
|
||
|
||
||T1||/||T2|| : 12.1123
|
||
|
||
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 | 15 | | 0.697754 |
|
||
| 7 2 | 1 1 | 7 | | 0.697754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004913 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004913 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.003332 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004692 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.003332 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004692 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006917 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005381 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003319 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006917 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005381 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003319 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007210 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006300 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013995 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008582 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003632 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003943 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007291 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007291 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003943 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005898 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013995 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004156 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008582 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003632 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007210 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006300 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003716 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003716 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003388 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003330 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006983 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012294 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003939 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004325 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003890 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004183 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003984 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.003910 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003931 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003952 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004107 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003698 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003454 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005131 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003841 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005401 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005684 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005710 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003516 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003750 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015737 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004437 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003781 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003640 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003514 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012435 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004193 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005339 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003339 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004026 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004013 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004005 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004247 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003388 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003330 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006983 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003984 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005131 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003890 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.003910 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003931 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012294 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004183 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004107 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003698 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003952 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003454 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003939 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004325 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005684 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003841 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005401 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003514 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005710 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003516 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004026 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003750 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015737 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003781 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003640 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004193 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005339 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003339 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012435 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004013 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004437 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004005 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004247 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005642 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006692 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005399 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003497 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005402 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004708 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004876 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004840 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009157 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003840 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004019 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007398 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003885 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004341 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005230 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004681 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.003603 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005642 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006692 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005898 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004708 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004156 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004876 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004840 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003497 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005399 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003840 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004019 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007398 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003885 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004341 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005230 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004681 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.003603 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009157 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.003291
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7627433407
|
||
Total MP2 energy: -109.2631254967
|
||
Total CC2 energy: -109.2890735675
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6339198 | 17.24983 | 139129.302 | 92.89 |
|
||
| ^1Ag | 2 | 0.7075160 | 19.25249 | 155281.805 | 88.36 |
|
||
| ^1Ag | 3 | 0.7618772 | 20.73173 | 167212.713 | 90.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6036550 | 16.42629 | 132486.966 | 97.51 |
|
||
| ^3Ag | 2 | 0.6635871 | 18.05712 | 145640.527 | 96.83 |
|
||
| ^3Ag | 3 | 0.7444570 | 20.25771 | 163389.425 | 97.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4667915 | 12.70204 | 102448.891 | 84.83 |
|
||
| ^1B3u | 2 | 0.6622701 | 18.02129 | 145351.481 | 96.02 |
|
||
| ^1B3u | 3 | 0.7487764 | 20.37524 | 164337.416 | 91.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3897642 | 10.60602 | 85543.346 | 96.82 |
|
||
| ^3B3u | 2 | 0.6378731 | 17.35741 | 139996.960 | 98.82 |
|
||
| ^3B3u | 3 | 0.7382712 | 20.08938 | 162031.792 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4667915 | 12.70204 | 102448.891 | 84.83 |
|
||
| ^1B2u | 2 | 0.6622701 | 18.02129 | 145351.481 | 96.02 |
|
||
| ^1B2u | 3 | 0.7487764 | 20.37524 | 164337.416 | 91.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3897642 | 10.60602 | 85543.346 | 96.82 |
|
||
| ^3B2u | 2 | 0.6378731 | 17.35741 | 139996.960 | 98.82 |
|
||
| ^3B2u | 3 | 0.7382712 | 20.08938 | 162031.792 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7618768 | 20.73172 | 167212.630 | 86.48 |
|
||
| ^1B1g | 2 | 0.7687278 | 20.91815 | 168716.240 | 87.77 |
|
||
| ^1B1g | 3 | 1.0473743 | 28.50050 | 229872.090 | 14.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7567266 | 20.59158 | 166082.281 | 96.89 |
|
||
| ^3B1g | 2 | 0.7683345 | 20.90745 | 168629.937 | 96.19 |
|
||
| ^3B1g | 3 | 1.0470320 | 28.49119 | 229796.951 | 37.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2762499 | 7.51714 | 60629.842 | 97.26 |
|
||
| ^1B1u | 2 | 0.4034897 | 10.97951 | 88555.752 | 96.61 |
|
||
| ^1B1u | 3 | 0.5861087 | 15.94883 | 128635.997 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1642205 | 4.46867 | 36042.227 | 99.39 |
|
||
| ^3B1u | 2 | 0.2087400 | 5.68010 | 45813.139 | 99.36 |
|
||
| ^3B1u | 3 | 0.4649778 | 12.65269 | 102050.830 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2431787 | 6.61723 | 53371.556 | 94.20 |
|
||
| ^1B2g | 2 | 0.5427957 | 14.77022 | 119129.895 | 97.34 |
|
||
| ^1B2g | 3 | 0.7667504 | 20.86434 | 168282.265 | 93.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2060228 | 5.60617 | 45216.778 | 98.43 |
|
||
| ^3B2g | 2 | 0.4950074 | 13.46984 | 108641.576 | 99.30 |
|
||
| ^3B2g | 3 | 0.7519009 | 20.46026 | 165023.161 | 97.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2431787 | 6.61723 | 53371.556 | 94.20 |
|
||
| ^1B3g | 2 | 0.5427957 | 14.77022 | 119129.895 | 97.34 |
|
||
| ^1B3g | 3 | 0.7667504 | 20.86434 | 168282.265 | 93.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2060228 | 5.60617 | 45216.778 | 98.43 |
|
||
| ^3B3g | 2 | 0.4950074 | 13.46984 | 108641.576 | 99.30 |
|
||
| ^3B3g | 3 | 0.7519009 | 20.46026 | 165023.161 | 97.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2493230 | 6.78442 | 54720.071 | 97.73 |
|
||
| ^1Au | 2 | 0.2762500 | 7.51714 | 60629.866 | 97.26 |
|
||
| ^1Au | 3 | 0.8918551 | 24.26861 | 195739.573 | 93.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2087395 | 5.68009 | 45813.028 | 99.36 |
|
||
| ^3Au | 2 | 0.2465651 | 6.70938 | 54114.778 | 99.16 |
|
||
| ^3Au | 3 | 0.8857568 | 24.10267 | 194401.140 | 98.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6551538166
|
||
2 ^1Ag -108.5815576008
|
||
3 ^1Ag -108.5271963819
|
||
1 ^3Ag -108.6854185283
|
||
2 ^3Ag -108.6254864928
|
||
3 ^3Ag -108.5446165652
|
||
1 ^1B3u -108.8222820676
|
||
2 ^1B3u -108.6268034826
|
||
3 ^1B3u -108.5402972006
|
||
1 ^3B3u -108.8993094029
|
||
2 ^3B3u -108.6512004761
|
||
3 ^3B3u -108.5508023960
|
||
1 ^1B2u -108.8222820676
|
||
2 ^1B2u -108.6268034826
|
||
3 ^1B2u -108.5402972006
|
||
1 ^3B2u -108.8993094029
|
||
2 ^3B2u -108.6512004761
|
||
3 ^3B2u -108.5508023960
|
||
1 ^1B1g -108.5271967601
|
||
2 ^1B1g -108.5203458069
|
||
3 ^1B1g -108.2416992513
|
||
1 ^3B1g -108.5323470074
|
||
2 ^3B1g -108.5207390321
|
||
3 ^3B1g -108.2420416076
|
||
1 ^1B1u -109.0128236762
|
||
2 ^1B1u -108.8855838687
|
||
3 ^1B1u -108.7029648323
|
||
1 ^3B1u -109.1248530969
|
||
2 ^3B1u -109.0803335475
|
||
3 ^3B1u -108.8240957695
|
||
1 ^1B2g -109.0458948623
|
||
2 ^1B2g -108.7462778221
|
||
3 ^1B2g -108.5223231428
|
||
1 ^3B2g -109.0830507682
|
||
2 ^3B2g -108.7940661189
|
||
3 ^3B2g -108.5371727149
|
||
1 ^1B3g -109.0458948623
|
||
2 ^1B3g -108.7462778221
|
||
3 ^1B3g -108.5223231428
|
||
1 ^3B3g -109.0830507682
|
||
2 ^3B3g -108.7940661189
|
||
3 ^3B3g -108.5371727149
|
||
1 ^1Au -109.0397505769
|
||
2 ^1Au -109.0128235691
|
||
3 ^1Au -108.3972184435
|
||
1 ^3Au -109.0803340520
|
||
2 ^3Au -109.0425084939
|
||
3 ^3Au -108.4033167906
|
||
|
||
|
||
Total SCF energy: -108.7627433407
|
||
Total RSTAR energy: -109.2890735675
|
||
Total CCSD energy: -109.2089046561
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3866142 | 10.52031 | 84852.000 | 1.09 |
|
||
| ^1Ag | 2 | 0.4479650 | 12.18975 | 98316.945 | 0.03 |
|
||
| ^1Ag | 3 | 0.5268623 | 14.33665 | 115632.904 | 3.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5787417 | 15.74836 | 127019.125 | 18.29 |
|
||
| ^3Ag | 2 | 0.6126700 | 16.67160 | 134465.529 | 98.27 |
|
||
| ^3Ag | 3 | 0.6529889 | 17.76873 | 143314.490 | 89.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4223024 | 11.49143 | 92684.660 | 53.10 |
|
||
| ^1B3u | 2 | 0.5476334 | 14.90186 | 120191.636 | 36.66 |
|
||
| ^1B3u | 3 | 0.5818339 | 15.83250 | 127697.771 | 13.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3771806 | 10.26361 | 82781.567 | 95.55 |
|
||
| ^3B3u | 2 | 0.4459884 | 12.13596 | 97883.135 | 3.34 |
|
||
| ^3B3u | 3 | 0.5072211 | 13.80219 | 111322.163 | 15.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4223024 | 11.49143 | 92684.660 | 53.10 |
|
||
| ^1B2u | 2 | 0.5476334 | 14.90186 | 120191.636 | 36.66 |
|
||
| ^1B2u | 3 | 0.5818339 | 15.83250 | 127697.771 | 13.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3771806 | 10.26361 | 82781.567 | 95.55 |
|
||
| ^3B2u | 2 | 0.4459884 | 12.13596 | 97883.135 | 3.34 |
|
||
| ^3B2u | 3 | 0.5072211 | 13.80219 | 111322.163 | 15.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5268623 | 14.33665 | 115632.905 | 1.67 |
|
||
| ^1B1g | 2 | 0.5306906 | 14.44083 | 116473.126 | 5.18 |
|
||
| ^1B1g | 3 | 0.5721061 | 15.56780 | 125562.772 | 7.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3848821 | 10.47317 | 84471.851 | 0.30 |
|
||
| ^3B1g | 2 | 0.4440828 | 12.08411 | 97464.912 | 1.18 |
|
||
| ^3B1g | 3 | 0.5480064 | 14.91201 | 120273.495 | 14.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2273249 | 6.18583 | 49892.051 | 95.67 |
|
||
| ^1B1u | 2 | 0.3857418 | 10.49657 | 84660.529 | 95.96 |
|
||
| ^1B1u | 3 | 0.6090383 | 16.57278 | 133668.462 | 93.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0988347 | 2.68943 | 21691.714 | 99.41 |
|
||
| ^3B1u | 2 | 0.1573967 | 4.28298 | 34544.590 | 99.33 |
|
||
| ^3B1u | 3 | 0.4433999 | 12.06552 | 97315.021 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2247969 | 6.11703 | 49337.210 | 94.37 |
|
||
| ^1B2g | 2 | 0.4954445 | 13.48173 | 108737.504 | 95.58 |
|
||
| ^1B2g | 3 | 0.6714742 | 18.27174 | 147371.548 | 50.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1808068 | 4.92000 | 39682.498 | 98.74 |
|
||
| ^3B2g | 2 | 0.4467020 | 12.15538 | 98039.756 | 99.03 |
|
||
| ^3B2g | 3 | 0.6682491 | 18.18398 | 146663.730 | 64.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2247969 | 6.11703 | 49337.210 | 94.37 |
|
||
| ^1B3g | 2 | 0.4954445 | 13.48173 | 108737.504 | 95.58 |
|
||
| ^1B3g | 3 | 0.6714742 | 18.27174 | 147371.548 | 50.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1808068 | 4.92000 | 39682.498 | 98.74 |
|
||
| ^3B3g | 2 | 0.4467020 | 12.15538 | 98039.756 | 99.03 |
|
||
| ^3B3g | 3 | 0.6682491 | 18.18398 | 146663.730 | 64.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2058836 | 5.60238 | 45186.233 | 97.03 |
|
||
| ^1Au | 2 | 0.2273250 | 6.18583 | 49892.063 | 95.67 |
|
||
| ^1Au | 3 | 0.8459553 | 23.01961 | 185665.727 | 82.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1573964 | 4.28297 | 34544.524 | 99.33 |
|
||
| ^3Au | 2 | 0.1944322 | 5.29077 | 42672.936 | 98.92 |
|
||
| ^3Au | 3 | 0.7508853 | 20.43263 | 164800.280 | 3.26 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8222904926
|
||
2 ^1Ag -108.7609396913
|
||
3 ^1Ag -108.6820423723
|
||
1 ^3Ag -108.6301629327
|
||
2 ^3Ag -108.5962346210
|
||
3 ^3Ag -108.5559157888
|
||
1 ^1B3u -108.7866022673
|
||
2 ^1B3u -108.6612712614
|
||
3 ^1B3u -108.6270707945
|
||
1 ^3B3u -108.8317240806
|
||
2 ^3B3u -108.7629162718
|
||
3 ^3B3u -108.7016835552
|
||
1 ^1B2u -108.7866022673
|
||
2 ^1B2u -108.6612712614
|
||
3 ^1B2u -108.6270707945
|
||
1 ^3B2u -108.8317240806
|
||
2 ^3B2u -108.7629162718
|
||
3 ^3B2u -108.7016835552
|
||
1 ^1B1g -108.6820423714
|
||
2 ^1B1g -108.6782140416
|
||
3 ^1B1g -108.6367985654
|
||
1 ^3B1g -108.8240225801
|
||
2 ^3B1g -108.7648218387
|
||
3 ^3B1g -108.6608982869
|
||
1 ^1B1u -108.9815797450
|
||
2 ^1B1u -108.8231628977
|
||
3 ^1B1u -108.5998663254
|
||
1 ^3B1u -109.1100699347
|
||
2 ^3B1u -109.0515079229
|
||
3 ^3B1u -108.7655047922
|
||
1 ^1B2g -108.9841077867
|
||
2 ^1B2g -108.7134601287
|
||
3 ^1B2g -108.5374304693
|
||
1 ^3B2g -109.0280978896
|
||
2 ^3B2g -108.7622026576
|
||
3 ^3B2g -108.5406555278
|
||
1 ^1B3g -108.9841077867
|
||
2 ^1B3g -108.7134601287
|
||
3 ^1B3g -108.5374304693
|
||
1 ^3B3g -109.0280978896
|
||
2 ^3B3g -108.7622026576
|
||
3 ^3B3g -108.5406555278
|
||
1 ^1Au -109.0030210276
|
||
2 ^1Au -108.9815796904
|
||
3 ^1Au -108.3629493515
|
||
1 ^3Au -109.0515082228
|
||
2 ^3Au -109.0144724538
|
||
3 ^3Au -108.4580193254
|
||
|
||
|
||
Total SCF energy: -108.7627433407
|
||
Total RSTAR energy: -109.2089046561
|
||
Total CC3 energy: -109.2479378276
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3141370 | 8.54810 | 68945.100 | 0.76 |
|
||
| ^1Ag | 2 | 0.3820955 | 10.39735 | 83860.274 | 0.03 |
|
||
| ^1Ag | 3 | 0.4426960 | 12.04637 | 97160.535 | 0.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3162425 | 8.60540 | 69407.216 | 0.25 |
|
||
| ^3Ag | 2 | 0.4855700 | 13.21303 | 106570.292 | 3.81 |
|
||
| ^3Ag | 3 | 0.6009154 | 16.35174 | 131885.681 | 92.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3624364 | 9.86240 | 79545.604 | 22.90 |
|
||
| ^1B3u | 2 | 0.4725765 | 12.85946 | 103718.545 | 13.13 |
|
||
| ^1B3u | 3 | 0.5066300 | 13.78610 | 111192.422 | 57.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3497996 | 9.51853 | 76772.148 | 36.09 |
|
||
| ^3B3u | 2 | 0.3606077 | 9.81263 | 79144.237 | 58.62 |
|
||
| ^3B3u | 3 | 0.4178222 | 11.36952 | 91701.379 | 66.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3624364 | 9.86240 | 79545.604 | 22.90 |
|
||
| ^1B2u | 2 | 0.4725765 | 12.85946 | 103718.545 | 13.13 |
|
||
| ^1B2u | 3 | 0.5066300 | 13.78610 | 111192.422 | 57.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3497996 | 9.51853 | 76772.148 | 36.09 |
|
||
| ^3B2u | 2 | 0.3606077 | 9.81263 | 79144.237 | 58.62 |
|
||
| ^3B2u | 3 | 0.4178222 | 11.36952 | 91701.379 | 66.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3820956 | 10.39735 | 83860.291 | 0.02 |
|
||
| ^1B1g | 2 | 0.4426925 | 12.04628 | 97159.767 | 0.08 |
|
||
| ^1B1g | 3 | 0.4585086 | 12.47665 | 100631.006 | 2.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3162413 | 8.60536 | 69406.931 | 0.24 |
|
||
| ^3B1g | 2 | 0.3679256 | 10.01177 | 80750.338 | 0.75 |
|
||
| ^3B1g | 3 | 0.4575284 | 12.44998 | 100415.878 | 1.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2138318 | 5.81866 | 46930.664 | 95.86 |
|
||
| ^1B1u | 2 | 0.3283961 | 8.93611 | 72074.623 | 96.31 |
|
||
| ^1B1u | 3 | 0.5669614 | 15.42780 | 124433.646 | 92.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1030058 | 2.80293 | 22607.165 | 99.36 |
|
||
| ^3B1u | 2 | 0.1539889 | 4.19025 | 33796.666 | 99.32 |
|
||
| ^3B1u | 3 | 0.4369489 | 11.88998 | 95899.196 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2187012 | 5.95116 | 47999.374 | 93.48 |
|
||
| ^1B2g | 2 | 0.4781232 | 13.01039 | 104935.906 | 94.22 |
|
||
| ^1B2g | 3 | 0.6037431 | 16.42869 | 132506.302 | 33.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1767171 | 4.80872 | 38784.914 | 98.58 |
|
||
| ^3B2g | 2 | 0.4349592 | 11.83584 | 95462.510 | 98.81 |
|
||
| ^3B2g | 3 | 0.5792049 | 15.76097 | 127120.789 | 16.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2187012 | 5.95116 | 47999.374 | 93.48 |
|
||
| ^1B3g | 2 | 0.4781232 | 13.01039 | 104935.906 | 94.22 |
|
||
| ^1B3g | 3 | 0.6037431 | 16.42869 | 132506.302 | 33.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1767171 | 4.80872 | 38784.914 | 98.58 |
|
||
| ^3B3g | 2 | 0.4349592 | 11.83584 | 95462.510 | 98.81 |
|
||
| ^3B3g | 3 | 0.5792049 | 15.76097 | 127120.789 | 16.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1946954 | 5.29793 | 42730.702 | 97.33 |
|
||
| ^1Au | 2 | 0.2138308 | 5.81863 | 46930.443 | 95.86 |
|
||
| ^1Au | 3 | 0.8034007 | 21.86164 | 176326.062 | 3.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1539881 | 4.19023 | 33796.475 | 99.32 |
|
||
| ^3Au | 2 | 0.1843689 | 5.01693 | 40464.303 | 98.85 |
|
||
| ^3Au | 3 | 0.6429444 | 17.49541 | 141109.985 | 1.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9338008355
|
||
2 ^1Ag -108.8658423007
|
||
3 ^1Ag -108.8052418539
|
||
1 ^3Ag -108.9316952817
|
||
2 ^3Ag -108.7623678453
|
||
3 ^3Ag -108.6470224440
|
||
1 ^1B3u -108.8855013840
|
||
2 ^1B3u -108.7753613580
|
||
3 ^1B3u -108.7413078707
|
||
1 ^3B3u -108.8981381820
|
||
2 ^3B3u -108.8873301462
|
||
3 ^3B3u -108.8301155996
|
||
1 ^1B2u -108.8855013840
|
||
2 ^1B2u -108.7753613580
|
||
3 ^1B2u -108.7413078707
|
||
1 ^3B2u -108.8981381820
|
||
2 ^3B2u -108.8873301462
|
||
3 ^3B2u -108.8301155996
|
||
1 ^1B1g -108.8658422219
|
||
2 ^1B1g -108.8052453514
|
||
3 ^1B1g -108.7894292239
|
||
1 ^3B1g -108.9316965771
|
||
2 ^3B1g -108.8800122139
|
||
3 ^3B1g -108.7904094192
|
||
1 ^1B1u -109.0341059848
|
||
2 ^1B1u -108.9195416792
|
||
3 ^1B1u -108.6809764125
|
||
1 ^3B1u -109.1449320035
|
||
2 ^3B1u -109.0939488832
|
||
3 ^3B1u -108.8109889377
|
||
1 ^1B2g -109.0292365839
|
||
2 ^1B2g -108.7698146566
|
||
3 ^1B2g -108.6441946861
|
||
1 ^3B2g -109.0712207563
|
||
2 ^3B2g -108.8129786244
|
||
3 ^3B2g -108.6687328885
|
||
1 ^1B3g -109.0292365839
|
||
2 ^1B3g -108.7698146566
|
||
3 ^1B3g -108.6441946861
|
||
1 ^3B3g -109.0712207563
|
||
2 ^3B3g -108.8129786244
|
||
3 ^3B3g -108.6687328885
|
||
1 ^1Au -109.0532424240
|
||
2 ^1Au -109.0341069930
|
||
3 ^1Au -108.4445371695
|
||
1 ^3Au -109.0939497548
|
||
2 ^3Au -109.0635688968
|
||
3 ^3Au -108.6049934222
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 8892.654 1919.066
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:42 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 28 minutes 13 seconds
|
||
Total wall time used in DALTON: 31 minutes 59 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:42 2019
|
||
Host name : nazare079.cluster
|